REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3caq_1_A DATA FIRST_RESID 2 DATA SEQUENCE DLSAASHRIP LSDGNSIPII GLGTYSEPKS TPKGACATSV KVAIDTGYRH DATA SEQUENCE IDGAYIYQNE HEVGEAIREK IAEGKVRRED IFYCGKLWAT NHVPEMVRPT DATA SEQUENCE LERTLRVLQL DYVDLYIIEV PMAFKPGDEI YPRDENGKWL YHKSNLCATW DATA SEQUENCE EAMEACKDAG LVKSLGVSNF NRRQLELILN KPGLKHKPVS NQVECHPYFT DATA SEQUENCE QPKLLKFCQQ HDIVITAYSP LGTSRNPIWV NVSSPPLLKD ALLNSLGKRY DATA SEQUENCE NKTAAQIVLR FNIQRGVVVI PKSFNLERIK ENFQIFDFSL TEEEMKDIEA DATA SEQUENCE LNKNVRFVEL LMWRDHPEYP FHDEY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.288 176.300 -0.020 0.000 2.045 2 D CA 0.000 53.985 54.000 -0.026 0.000 0.868 2 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 3 L N 1.371 122.573 121.223 -0.035 0.000 1.761 3 L HA -0.145 4.191 4.340 -0.007 0.000 0.636 3 L C -0.532 176.249 176.870 -0.150 0.000 1.008 3 L CA 0.314 55.130 54.840 -0.040 0.000 1.334 3 L CB -1.357 40.755 42.059 0.089 0.000 2.142 3 L HN 0.475 nan 8.230 nan 0.000 1.031 4 S N 0.561 116.030 115.700 -0.386 0.000 2.704 4 S HA 0.878 5.344 4.470 -0.007 0.000 0.296 4 S C 0.825 174.862 174.600 -0.938 0.000 1.138 4 S CA -0.229 57.687 58.200 -0.473 0.000 0.875 4 S CB 2.106 65.191 63.200 -0.193 0.000 1.151 4 S HN 0.719 nan 8.310 nan 0.000 0.500 5 A N 0.722 123.153 122.820 -0.649 0.000 1.933 5 A HA 0.231 4.547 4.320 -0.007 0.000 0.218 5 A C 2.204 179.801 177.584 0.020 0.000 1.175 5 A CA 1.882 53.674 52.037 -0.408 0.000 0.628 5 A CB -1.535 17.486 19.000 0.035 0.000 0.814 5 A HN 1.418 nan 8.150 nan 0.000 0.444 6 A N -1.737 121.069 122.820 -0.024 0.000 2.016 6 A HA 0.301 4.616 4.320 -0.007 0.000 0.217 6 A C 1.338 178.885 177.584 -0.062 0.000 1.162 6 A CA 1.308 53.352 52.037 0.011 0.000 0.662 6 A CB -0.190 18.810 19.000 -0.000 0.000 0.812 6 A HN 0.643 nan 8.150 nan 0.000 0.450 7 S N 0.423 116.053 115.700 -0.116 0.000 2.775 7 S HA 0.472 4.937 4.470 -0.007 0.000 0.277 7 S C -0.591 173.904 174.600 -0.174 0.000 1.156 7 S CA -0.622 57.478 58.200 -0.167 0.000 1.081 7 S CB 0.157 63.294 63.200 -0.106 0.000 1.054 7 S HN 0.563 nan 8.310 nan 0.000 0.482 8 H N 2.848 121.812 119.070 -0.177 0.000 3.074 8 H HA 0.417 4.969 4.556 -0.007 0.000 0.227 8 H C -0.507 174.793 175.328 -0.048 0.000 1.365 8 H CA -0.668 55.289 56.048 -0.150 0.000 1.078 8 H CB -0.314 29.297 29.762 -0.252 0.000 2.347 8 H HN 0.368 nan 8.280 nan 0.000 0.567 9 R N 1.775 122.207 120.500 -0.112 0.000 2.407 9 R HA 0.542 4.878 4.340 -0.007 0.000 0.303 9 R C 0.249 176.523 176.300 -0.043 0.000 0.981 9 R CA -0.695 55.354 56.100 -0.086 0.000 0.905 9 R CB 2.038 32.273 30.300 -0.109 0.000 1.099 9 R HN 0.423 nan 8.270 nan 0.000 0.459 10 I N -0.097 120.450 120.570 -0.038 0.000 2.562 10 I HA 0.616 4.782 4.170 -0.007 0.000 0.301 10 I C -2.357 173.742 176.117 -0.029 0.000 1.003 10 I CA -3.055 58.229 61.300 -0.026 0.000 1.127 10 I CB 2.071 40.061 38.000 -0.016 0.000 1.304 10 I HN 0.394 nan 8.210 nan 0.000 0.446 11 P HA 0.259 nan 4.420 nan 0.000 0.271 11 P C -1.086 176.215 177.300 0.003 0.000 1.216 11 P CA -0.042 63.054 63.100 -0.006 0.000 0.776 11 P CB 1.380 33.076 31.700 -0.005 0.000 0.881 12 L N 1.877 123.112 121.223 0.019 0.000 2.330 12 L HA 0.248 4.583 4.340 -0.007 0.000 0.271 12 L C 1.933 178.825 176.870 0.036 0.000 1.013 12 L CA -0.511 54.350 54.840 0.036 0.000 0.816 12 L CB 1.563 43.660 42.059 0.065 0.000 1.287 12 L HN 0.376 nan 8.230 nan 0.000 0.435 13 S N -1.049 114.675 115.700 0.040 0.000 2.500 13 S HA -0.155 4.311 4.470 -0.007 0.000 0.239 13 S C 0.951 175.581 174.600 0.051 0.000 0.989 13 S CA 1.088 59.312 58.200 0.039 0.000 0.951 13 S CB -0.397 62.827 63.200 0.040 0.000 0.759 13 S HN 0.824 nan 8.310 nan 0.000 0.523 14 D N -0.237 120.200 120.400 0.062 0.000 2.328 14 D HA 0.286 4.922 4.640 -0.007 0.000 0.221 14 D C 1.387 177.715 176.300 0.047 0.000 1.072 14 D CA 0.543 54.583 54.000 0.068 0.000 0.850 14 D CB -0.328 40.520 40.800 0.081 0.000 0.922 14 D HN 0.546 nan 8.370 nan 0.000 0.516 15 G N -0.192 108.630 108.800 0.037 0.000 2.232 15 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.226 15 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.226 15 G C 0.407 175.323 174.900 0.027 0.000 0.996 15 G CA -0.125 44.990 45.100 0.026 0.000 0.626 15 G HN 0.388 nan 8.290 nan 0.000 0.509 16 N N 0.698 119.422 118.700 0.041 0.000 2.366 16 N HA 0.638 5.374 4.740 -0.007 0.000 0.277 16 N C 0.403 175.951 175.510 0.063 0.000 1.275 16 N CA 0.801 53.887 53.050 0.060 0.000 0.964 16 N CB 1.204 39.744 38.487 0.088 0.000 1.167 16 N HN 0.837 nan 8.380 nan 0.000 0.568 17 S N -0.951 114.800 115.700 0.086 0.000 2.588 17 S HA 0.675 5.140 4.470 -0.007 0.000 0.275 17 S C -0.773 173.813 174.600 -0.025 0.000 1.130 17 S CA -0.885 57.330 58.200 0.026 0.000 0.855 17 S CB 1.660 64.861 63.200 0.001 0.000 1.116 17 S HN 0.517 nan 8.310 nan 0.000 0.472 18 I N 1.299 121.753 120.570 -0.194 0.000 2.534 18 I HA 0.493 4.659 4.170 -0.007 0.000 0.288 18 I C -2.960 172.943 176.117 -0.357 0.000 1.077 18 I CA -2.772 58.179 61.300 -0.582 0.000 1.051 18 I CB 2.566 40.165 38.000 -0.669 0.000 1.234 18 I HN 0.446 nan 8.210 nan 0.000 0.425 19 P HA 0.141 nan 4.420 nan 0.000 0.267 19 P C 0.716 178.121 177.300 0.175 0.000 1.209 19 P CA 0.264 63.361 63.100 -0.005 0.000 0.763 19 P CB 0.650 32.416 31.700 0.110 0.000 0.816 20 I N 3.729 124.458 120.570 0.264 0.000 2.800 20 I HA -0.089 4.077 4.170 -0.007 0.000 0.266 20 I C 0.799 177.037 176.117 0.203 0.000 1.249 20 I CA 1.001 62.422 61.300 0.203 0.000 1.458 20 I CB 0.054 38.157 38.000 0.171 0.000 1.093 20 I HN 0.306 nan 8.210 nan 0.000 0.466 21 I N -0.441 120.297 120.570 0.280 0.000 2.686 21 I HA 0.626 4.792 4.170 -0.007 0.000 0.295 21 I C -0.298 175.958 176.117 0.232 0.000 1.114 21 I CA -0.542 60.857 61.300 0.164 0.000 1.038 21 I CB 1.770 39.772 38.000 0.004 0.000 1.238 21 I HN -0.084 nan 8.210 nan 0.000 0.420 22 G N 5.699 114.553 108.800 0.090 0.000 2.695 22 G HA2 0.537 4.493 3.960 -0.007 0.000 0.290 22 G HA3 0.537 4.493 3.960 -0.007 0.000 0.290 22 G C -2.226 172.806 174.900 0.220 0.000 1.410 22 G CA -0.778 44.326 45.100 0.007 0.000 0.844 22 G HN 0.576 nan 8.290 nan 0.000 0.478 23 L N 1.533 122.883 121.223 0.211 0.000 2.257 23 L HA 0.700 5.035 4.340 -0.007 0.000 0.290 23 L C 0.846 177.787 176.870 0.118 0.000 1.044 23 L CA -0.168 54.741 54.840 0.114 0.000 0.810 23 L CB 0.763 42.752 42.059 -0.117 0.000 1.193 23 L HN 0.667 nan 8.230 nan 0.000 0.425 24 G N 2.071 110.948 108.800 0.129 0.000 2.467 24 G HA2 0.393 4.349 3.960 -0.007 0.000 0.257 24 G HA3 0.393 4.349 3.960 -0.007 0.000 0.257 24 G C 0.458 175.465 174.900 0.178 0.000 1.227 24 G CA 0.274 45.468 45.100 0.156 0.000 0.835 24 G HN 0.779 nan 8.290 nan 0.000 0.556 25 T N -1.443 113.267 114.554 0.259 0.000 3.145 25 T HA 0.165 4.511 4.350 -0.007 0.000 0.281 25 T C 0.087 174.878 174.700 0.152 0.000 1.003 25 T CA -0.445 61.841 62.100 0.309 0.000 0.901 25 T CB -0.331 68.785 68.868 0.413 0.000 1.112 25 T HN 0.405 nan 8.240 nan 0.000 0.535 26 Y N 2.221 122.387 120.300 -0.224 0.000 2.411 26 Y HA 0.556 5.101 4.550 -0.007 0.000 0.333 26 Y C 0.007 175.678 175.900 -0.381 0.000 1.186 26 Y CA -0.240 57.512 58.100 -0.580 0.000 1.381 26 Y CB 0.836 38.765 38.460 -0.885 0.000 1.273 26 Y HN 0.244 nan 8.280 nan 0.000 0.546 27 S N 4.431 119.332 115.700 -1.332 0.000 2.548 27 S HA 0.133 4.599 4.470 -0.007 0.000 0.278 27 S C -1.532 172.553 174.600 -0.857 0.000 1.150 27 S CA -0.956 56.720 58.200 -0.873 0.000 0.907 27 S CB 0.734 63.655 63.200 -0.465 0.000 1.108 27 S HN 0.803 nan 8.310 nan 0.000 0.459 28 E N 4.475 124.385 120.200 -0.484 0.000 2.498 28 E HA 0.099 4.445 4.350 -0.007 0.000 0.252 28 E C -1.726 174.797 176.600 -0.128 0.000 1.025 28 E CA -1.358 54.916 56.400 -0.210 0.000 0.938 28 E CB 0.595 30.292 29.700 -0.005 0.000 0.947 28 E HN 0.246 nan 8.360 nan 0.000 0.478 29 P HA -0.266 nan 4.420 nan 0.000 0.211 29 P C 0.919 178.219 177.300 -0.001 0.000 1.181 29 P CA 1.523 64.607 63.100 -0.028 0.000 0.929 29 P CB 0.092 31.798 31.700 0.009 0.000 0.789 30 K N -0.192 120.217 120.400 0.016 0.000 2.207 30 K HA -0.204 4.112 4.320 -0.007 0.000 0.208 30 K C 1.118 177.728 176.600 0.016 0.000 1.046 30 K CA 2.108 58.408 56.287 0.022 0.000 0.929 30 K CB -0.392 32.127 32.500 0.031 0.000 0.720 30 K HN 0.265 nan 8.250 nan 0.000 0.463 31 S N -1.136 114.569 115.700 0.009 0.000 2.754 31 S HA 0.159 4.625 4.470 -0.007 0.000 0.247 31 S C -0.466 174.141 174.600 0.011 0.000 1.031 31 S CA -0.842 57.363 58.200 0.009 0.000 1.014 31 S CB 1.048 64.254 63.200 0.009 0.000 0.918 31 S HN 0.022 nan 8.310 nan 0.000 0.519 32 T N 5.405 119.968 114.554 0.014 0.000 2.815 32 T HA 0.506 4.852 4.350 -0.007 0.000 0.289 32 T C -2.771 171.949 174.700 0.033 0.000 1.000 32 T CA -1.210 60.915 62.100 0.042 0.000 0.958 32 T CB 1.575 70.481 68.868 0.063 0.000 0.944 32 T HN 0.247 nan 8.240 nan 0.000 0.442 33 P HA 0.224 nan 4.420 nan 0.000 0.268 33 P C -0.420 176.874 177.300 -0.010 0.000 1.204 33 P CA -0.565 62.539 63.100 0.006 0.000 0.768 33 P CB 0.723 32.423 31.700 0.001 0.000 0.842 34 K N 1.613 122.009 120.400 -0.006 0.000 2.489 34 K HA 0.314 4.630 4.320 -0.007 0.000 0.278 34 K C 1.561 178.134 176.600 -0.044 0.000 1.000 34 K CA 1.541 57.822 56.287 -0.009 0.000 1.012 34 K CB -0.713 31.796 32.500 0.015 0.000 0.903 34 K HN 0.818 nan 8.250 nan 0.000 0.485 35 G N 1.314 110.065 108.800 -0.082 0.000 2.241 35 G HA2 -0.340 3.616 3.960 -0.007 0.000 0.244 35 G HA3 -0.340 3.616 3.960 -0.007 0.000 0.244 35 G C 1.162 175.942 174.900 -0.200 0.000 0.998 35 G CA 0.696 45.724 45.100 -0.119 0.000 0.621 35 G HN 0.675 nan 8.290 nan 0.000 0.519 36 A N -0.134 122.549 122.820 -0.228 0.000 1.908 36 A HA 0.023 4.338 4.320 -0.007 0.000 0.218 36 A C 2.755 179.876 177.584 -0.772 0.000 1.181 36 A CA 2.717 54.535 52.037 -0.365 0.000 0.627 36 A CB -1.243 17.622 19.000 -0.224 0.000 0.818 36 A HN 1.575 nan 8.150 nan 0.000 0.445 37 C N -0.766 118.042 119.300 -0.821 0.000 2.432 37 C HA 0.102 4.558 4.460 -0.007 0.000 0.277 37 C C 3.169 177.864 174.990 -0.492 0.000 1.249 37 C CA 1.294 59.766 59.018 -0.910 0.000 1.725 37 C CB -1.357 26.141 27.740 -0.403 0.000 2.028 37 C HN 0.689 nan 8.230 nan 0.000 0.477 38 A N -0.217 122.405 122.820 -0.331 0.000 1.883 38 A HA -0.159 4.157 4.320 -0.007 0.000 0.217 38 A C 2.313 179.774 177.584 -0.204 0.000 1.186 38 A CA 2.729 54.634 52.037 -0.221 0.000 0.624 38 A CB -1.424 17.476 19.000 -0.168 0.000 0.822 38 A HN 0.643 nan 8.150 nan 0.000 0.444 39 T N -0.042 114.378 114.554 -0.225 0.000 2.746 39 T HA -0.099 4.247 4.350 -0.007 0.000 0.267 39 T C 2.255 176.843 174.700 -0.187 0.000 1.039 39 T CA 1.682 63.676 62.100 -0.176 0.000 1.142 39 T CB -0.285 68.487 68.868 -0.159 0.000 0.866 39 T HN 0.492 nan 8.240 nan 0.000 0.444 40 S N 0.809 116.339 115.700 -0.285 0.000 2.368 40 S HA -0.058 4.408 4.470 -0.007 0.000 0.224 40 S C 2.305 176.803 174.600 -0.171 0.000 1.029 40 S CA 0.685 58.751 58.200 -0.223 0.000 0.988 40 S CB -0.411 62.603 63.200 -0.309 0.000 0.838 40 S HN 0.272 nan 8.310 nan 0.000 0.462 41 V N 1.968 121.780 119.914 -0.171 0.000 2.407 41 V HA -0.160 3.956 4.120 -0.007 0.000 0.248 41 V C 2.225 178.259 176.094 -0.099 0.000 1.055 41 V CA 1.541 63.774 62.300 -0.112 0.000 1.049 41 V CB -0.505 31.273 31.823 -0.074 0.000 0.662 41 V HN 0.423 nan 8.190 nan 0.000 0.455 42 K N -0.447 119.894 120.400 -0.098 0.000 2.097 42 K HA -0.085 4.231 4.320 -0.007 0.000 0.205 42 K C 2.073 178.632 176.600 -0.068 0.000 1.050 42 K CA 1.076 57.321 56.287 -0.070 0.000 0.938 42 K CB -0.251 32.209 32.500 -0.067 0.000 0.718 42 K HN 0.318 nan 8.250 nan 0.000 0.442 43 V N 1.334 121.196 119.914 -0.086 0.000 2.358 43 V HA -0.231 3.885 4.120 -0.007 0.000 0.246 43 V C 2.317 178.354 176.094 -0.094 0.000 1.047 43 V CA 1.948 64.204 62.300 -0.072 0.000 1.035 43 V CB -0.517 31.266 31.823 -0.066 0.000 0.658 43 V HN 0.336 nan 8.190 nan 0.000 0.452 44 A N 0.362 123.070 122.820 -0.186 0.000 1.883 44 A HA -0.190 4.126 4.320 -0.007 0.000 0.217 44 A C 2.137 179.674 177.584 -0.079 0.000 1.186 44 A CA 1.944 53.775 52.037 -0.344 0.000 0.624 44 A CB -0.506 18.103 19.000 -0.652 0.000 0.822 44 A HN 0.420 nan 8.150 nan 0.000 0.444 45 I N 0.348 120.893 120.570 -0.042 0.000 2.226 45 I HA -0.214 3.952 4.170 -0.007 0.000 0.245 45 I C 1.784 177.901 176.117 -0.000 0.000 1.100 45 I CA 1.727 63.036 61.300 0.015 0.000 1.374 45 I CB -1.559 36.450 38.000 0.014 0.000 1.057 45 I HN 0.275 nan 8.210 nan 0.000 0.413 46 D N 0.749 121.140 120.400 -0.015 0.000 2.144 46 D HA -0.126 4.510 4.640 -0.007 0.000 0.199 46 D C 2.159 178.450 176.300 -0.015 0.000 0.984 46 D CA 1.458 55.453 54.000 -0.008 0.000 0.834 46 D CB -0.172 40.623 40.800 -0.007 0.000 0.955 46 D HN 0.290 nan 8.370 nan 0.000 0.465 47 T N -1.342 113.191 114.554 -0.035 0.000 2.904 47 T HA 0.153 4.499 4.350 -0.007 0.000 0.267 47 T C 1.592 176.100 174.700 -0.321 0.000 1.059 47 T CA 1.398 63.449 62.100 -0.082 0.000 1.137 47 T CB 0.270 69.132 68.868 -0.011 0.000 0.879 47 T HN 0.358 nan 8.240 nan 0.000 0.467 48 G N -0.622 107.975 108.800 -0.338 0.000 2.672 48 G HA2 -0.110 3.846 3.960 -0.007 0.000 0.197 48 G HA3 -0.110 3.846 3.960 -0.007 0.000 0.197 48 G C -0.162 174.563 174.900 -0.292 0.000 0.995 48 G CA -0.817 44.036 45.100 -0.412 0.000 0.754 48 G HN 0.400 nan 8.290 nan 0.000 0.505 49 Y N 1.333 121.368 120.300 -0.440 0.000 2.597 49 Y HA 0.496 5.042 4.550 -0.007 0.000 0.336 49 Y C 1.672 177.643 175.900 0.118 0.000 1.216 49 Y CA 0.266 58.359 58.100 -0.010 0.000 1.463 49 Y CB 0.635 39.103 38.460 0.013 0.000 1.303 49 Y HN -0.019 nan 8.280 nan 0.000 0.576 50 R N 1.415 122.148 120.500 0.388 0.000 2.572 50 R HA 0.094 4.430 4.340 -0.007 0.000 0.370 50 R C -0.824 175.712 176.300 0.393 0.000 1.005 50 R CA -0.119 56.159 56.100 0.297 0.000 1.146 50 R CB 0.042 30.454 30.300 0.186 0.000 1.390 50 R HN 0.804 nan 8.270 nan 0.000 0.553 51 H N 0.161 119.428 119.070 0.329 0.000 2.759 51 H HA 0.441 4.993 4.556 -0.007 0.000 0.354 51 H C -1.062 174.478 175.328 0.353 0.000 1.074 51 H CA -0.676 55.577 56.048 0.342 0.000 1.226 51 H CB 1.441 31.334 29.762 0.218 0.000 1.648 51 H HN -0.171 nan 8.280 nan 0.000 0.529 52 I N 4.158 125.105 120.570 0.629 0.000 2.498 52 I HA 0.132 4.298 4.170 -0.007 0.000 0.290 52 I C -0.610 175.734 176.117 0.379 0.000 1.032 52 I CA -0.498 61.044 61.300 0.403 0.000 1.073 52 I CB 1.654 39.909 38.000 0.424 0.000 1.251 52 I HN 0.743 nan 8.210 nan 0.000 0.426 53 D N 3.811 124.346 120.400 0.225 0.000 2.344 53 D HA 0.690 5.326 4.640 -0.007 0.000 0.239 53 D C -0.053 176.398 176.300 0.251 0.000 1.064 53 D CA -0.124 53.982 54.000 0.177 0.000 0.829 53 D CB 1.659 42.565 40.800 0.177 0.000 1.129 53 D HN 0.780 nan 8.370 nan 0.000 0.506 54 G N 1.505 110.391 108.800 0.144 0.000 2.921 54 G HA2 0.840 4.796 3.960 -0.007 0.000 0.291 54 G HA3 0.840 4.796 3.960 -0.007 0.000 0.291 54 G C -1.542 173.276 174.900 -0.138 0.000 1.370 54 G CA -0.578 44.664 45.100 0.237 0.000 0.847 54 G HN 0.772 nan 8.290 nan 0.000 0.532 55 A N -1.866 120.726 122.820 -0.380 0.000 2.565 55 A HA 0.519 4.835 4.320 -0.007 0.000 0.298 55 A C -0.196 177.245 177.584 -0.238 0.000 1.062 55 A CA -0.318 51.427 52.037 -0.487 0.000 0.723 55 A CB 0.392 18.717 19.000 -1.126 0.000 1.282 55 A HN 1.369 nan 8.150 nan 0.000 0.400 56 Y N 2.857 123.102 120.300 -0.093 0.000 2.193 56 Y HA -0.243 4.302 4.550 -0.008 0.000 0.285 56 Y C 1.942 177.828 175.900 -0.025 0.000 1.166 56 Y CA 2.817 60.913 58.100 -0.006 0.000 1.181 56 Y CB -0.066 38.421 38.460 0.045 0.000 0.976 56 Y HN 0.698 nan 8.280 nan 0.000 0.520 57 I N -2.886 117.664 120.570 -0.034 0.000 3.083 57 I HA -0.232 3.934 4.170 -0.007 0.000 0.273 57 I C 1.328 177.503 176.117 0.098 0.000 1.297 57 I CA 1.139 62.380 61.300 -0.098 0.000 1.452 57 I CB -0.937 36.851 38.000 -0.353 0.000 1.078 57 I HN 0.222 nan 8.210 nan 0.000 0.484 58 Y N 1.555 121.848 120.300 -0.012 0.000 2.561 58 Y HA -0.012 4.534 4.550 -0.006 0.000 0.291 58 Y C 0.992 176.880 175.900 -0.020 0.000 1.141 58 Y CA -0.138 58.007 58.100 0.075 0.000 1.303 58 Y CB -0.038 38.506 38.460 0.140 0.000 1.015 58 Y HN 0.366 nan 8.280 nan 0.000 0.547 59 Q N 0.158 119.979 119.800 0.036 0.000 2.493 59 Q HA -0.247 4.089 4.340 -0.007 0.000 0.260 59 Q C -0.275 175.751 176.000 0.044 0.000 0.905 59 Q CA 0.780 56.559 55.803 -0.039 0.000 1.140 59 Q CB -1.772 26.967 28.738 0.001 0.000 1.435 59 Q HN 0.666 nan 8.270 nan 0.000 0.581 60 N N -1.513 117.199 118.700 0.020 0.000 2.217 60 N HA 0.088 4.824 4.740 -0.007 0.000 0.239 60 N C 0.598 175.981 175.510 -0.212 0.000 1.330 60 N CA 0.209 53.172 53.050 -0.144 0.000 0.838 60 N CB 0.178 38.626 38.487 -0.065 0.000 1.287 60 N HN 0.257 nan 8.380 nan 0.000 0.498 61 E N 0.987 121.159 120.200 -0.047 0.000 2.160 61 E HA -0.272 4.074 4.350 -0.007 0.000 0.195 61 E C 1.497 178.047 176.600 -0.084 0.000 0.991 61 E CA 1.550 57.942 56.400 -0.013 0.000 0.810 61 E CB -0.133 29.619 29.700 0.085 0.000 0.742 61 E HN 0.613 nan 8.360 nan 0.000 0.466 62 H N -0.264 118.780 119.070 -0.044 0.000 2.421 62 H HA -0.055 4.498 4.556 -0.006 0.000 0.298 62 H C 1.465 176.754 175.328 -0.065 0.000 1.087 62 H CA 1.337 57.353 56.048 -0.052 0.000 1.330 62 H CB -0.308 29.431 29.762 -0.038 0.000 1.388 62 H HN 0.311 nan 8.280 nan 0.000 0.526 63 E N 0.755 120.568 120.200 -0.645 0.000 2.150 63 E HA -0.053 4.293 4.350 -0.007 0.000 0.193 63 E C 2.487 178.957 176.600 -0.217 0.000 0.985 63 E CA 0.931 57.097 56.400 -0.390 0.000 0.814 63 E CB 0.254 29.692 29.700 -0.437 0.000 0.752 63 E HN 0.279 nan 8.360 nan 0.000 0.466 64 V N 0.729 120.529 119.914 -0.190 0.000 2.358 64 V HA -0.164 3.951 4.120 -0.007 0.000 0.246 64 V C 2.359 178.353 176.094 -0.167 0.000 1.047 64 V CA 1.917 64.135 62.300 -0.137 0.000 1.035 64 V CB -0.877 30.878 31.823 -0.113 0.000 0.658 64 V HN 0.368 nan 8.190 nan 0.000 0.452 65 G N -0.227 108.460 108.800 -0.188 0.000 2.421 65 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.216 65 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.216 65 G C 1.424 176.260 174.900 -0.107 0.000 1.171 65 G CA 0.940 45.941 45.100 -0.165 0.000 0.775 65 G HN 0.575 nan 8.290 nan 0.000 0.543 66 E N 0.619 120.769 120.200 -0.084 0.000 2.070 66 E HA -0.120 4.226 4.350 -0.007 0.000 0.197 66 E C 2.911 179.472 176.600 -0.066 0.000 1.004 66 E CA 0.996 57.360 56.400 -0.061 0.000 0.805 66 E CB -0.229 29.441 29.700 -0.050 0.000 0.744 66 E HN 0.426 nan 8.360 nan 0.000 0.451 67 A N 1.107 123.878 122.820 -0.081 0.000 1.873 67 A HA -0.143 4.173 4.320 -0.007 0.000 0.215 67 A C 2.208 179.760 177.584 -0.052 0.000 1.186 67 A CA 1.012 53.007 52.037 -0.070 0.000 0.616 67 A CB -0.530 18.421 19.000 -0.082 0.000 0.823 67 A HN 0.125 nan 8.150 nan 0.000 0.442 68 I N -0.973 119.562 120.570 -0.058 0.000 2.179 68 I HA -0.263 3.903 4.170 -0.007 0.000 0.242 68 I C 2.816 178.906 176.117 -0.044 0.000 1.088 68 I CA 1.405 62.680 61.300 -0.042 0.000 1.357 68 I CB -0.381 37.582 38.000 -0.061 0.000 1.051 68 I HN 0.296 nan 8.210 nan 0.000 0.409 69 R N 0.441 120.905 120.500 -0.059 0.000 2.081 69 R HA -0.220 4.116 4.340 -0.007 0.000 0.235 69 R C 2.249 178.528 176.300 -0.035 0.000 1.131 69 R CA 1.633 57.703 56.100 -0.050 0.000 0.960 69 R CB -0.312 29.955 30.300 -0.055 0.000 0.856 69 R HN 0.426 nan 8.270 nan 0.000 0.436 70 E N 0.752 120.931 120.200 -0.035 0.000 2.077 70 E HA -0.178 4.167 4.350 -0.007 0.000 0.193 70 E C 1.479 178.067 176.600 -0.021 0.000 0.989 70 E CA 1.042 57.425 56.400 -0.028 0.000 0.800 70 E CB 0.257 29.938 29.700 -0.032 0.000 0.746 70 E HN 0.017 nan 8.360 nan 0.000 0.452 71 K N 0.305 120.694 120.400 -0.019 0.000 2.283 71 K HA -0.049 4.267 4.320 -0.007 0.000 0.202 71 K C 2.013 178.611 176.600 -0.003 0.000 1.048 71 K CA 0.661 56.942 56.287 -0.009 0.000 0.948 71 K CB -0.034 32.463 32.500 -0.004 0.000 0.742 71 K HN 0.358 nan 8.250 nan 0.000 0.458 72 I N 0.331 120.897 120.570 -0.008 0.000 2.480 72 I HA -0.142 4.024 4.170 -0.007 0.000 0.251 72 I C 2.288 178.402 176.117 -0.005 0.000 1.124 72 I CA 0.621 61.919 61.300 -0.004 0.000 1.444 72 I CB -0.258 37.736 38.000 -0.010 0.000 1.098 72 I HN -0.031 nan 8.210 nan 0.000 0.428 73 A N 0.506 123.320 122.820 -0.011 0.000 1.933 73 A HA -0.219 4.097 4.320 -0.007 0.000 0.218 73 A C 2.170 179.751 177.584 -0.006 0.000 1.175 73 A CA 1.586 53.618 52.037 -0.010 0.000 0.628 73 A CB -0.531 18.460 19.000 -0.014 0.000 0.814 73 A HN 0.401 nan 8.150 nan 0.000 0.444 74 E N -1.773 118.423 120.200 -0.006 0.000 2.268 74 E HA 0.102 4.448 4.350 -0.007 0.000 0.195 74 E C 1.228 177.829 176.600 0.001 0.000 0.995 74 E CA 0.452 56.850 56.400 -0.003 0.000 0.836 74 E CB -0.178 29.520 29.700 -0.004 0.000 0.763 74 E HN 0.788 nan 8.360 nan 0.000 0.491 75 G N 1.243 110.044 108.800 0.003 0.000 2.141 75 G HA2 -0.274 3.682 3.960 -0.007 0.000 0.242 75 G HA3 -0.274 3.682 3.960 -0.007 0.000 0.242 75 G C 1.025 175.931 174.900 0.010 0.000 0.982 75 G CA 0.505 45.608 45.100 0.006 0.000 0.662 75 G HN 0.045 nan 8.290 nan 0.000 0.527 76 K N 0.016 120.422 120.400 0.010 0.000 2.097 76 K HA 0.207 4.523 4.320 -0.007 0.000 0.205 76 K C 1.447 178.060 176.600 0.021 0.000 1.050 76 K CA 1.983 58.279 56.287 0.014 0.000 0.938 76 K CB -0.270 32.237 32.500 0.012 0.000 0.718 76 K HN 1.280 nan 8.250 nan 0.000 0.442 77 V N -2.543 117.385 119.914 0.022 0.000 3.206 77 V HA 0.565 4.681 4.120 -0.007 0.000 0.305 77 V C -0.777 175.333 176.094 0.028 0.000 1.257 77 V CA -1.331 60.988 62.300 0.031 0.000 1.057 77 V CB 2.125 33.974 31.823 0.043 0.000 1.075 77 V HN -0.030 nan 8.190 nan 0.000 0.443 78 R N -0.124 120.397 120.500 0.035 0.000 2.787 78 R HA 0.594 4.930 4.340 -0.007 0.000 0.271 78 R C 0.905 177.233 176.300 0.046 0.000 0.993 78 R CA -0.875 55.246 56.100 0.035 0.000 0.993 78 R CB 1.449 31.770 30.300 0.036 0.000 1.155 78 R HN 0.851 nan 8.270 nan 0.000 0.486 79 R N 1.766 122.291 120.500 0.043 0.000 2.103 79 R HA -0.182 4.154 4.340 -0.007 0.000 0.242 79 R C 1.485 177.846 176.300 0.101 0.000 1.142 79 R CA 2.198 58.327 56.100 0.048 0.000 0.960 79 R CB -0.148 30.177 30.300 0.041 0.000 0.858 79 R HN 0.696 nan 8.270 nan 0.000 0.439 80 E N 0.000 120.269 120.200 0.115 0.000 2.409 80 E HA -0.168 4.178 4.350 -0.007 0.000 0.198 80 E C 0.504 177.173 176.600 0.115 0.000 1.024 80 E CA 1.072 57.549 56.400 0.129 0.000 0.861 80 E CB -0.183 29.570 29.700 0.090 0.000 0.788 80 E HN 0.486 nan 8.360 nan 0.000 0.521 81 D N 0.515 120.973 120.400 0.098 0.000 2.305 81 D HA 0.063 4.698 4.640 -0.007 0.000 0.206 81 D C 0.546 176.926 176.300 0.134 0.000 0.974 81 D CA 0.245 54.301 54.000 0.094 0.000 0.871 81 D CB 0.520 41.362 40.800 0.069 0.000 0.947 81 D HN 0.156 nan 8.370 nan 0.000 0.516 82 I N 1.057 121.716 120.570 0.147 0.000 2.353 82 I HA 0.201 4.367 4.170 -0.007 0.000 0.293 82 I C -0.385 175.886 176.117 0.257 0.000 0.992 82 I CA -0.748 60.668 61.300 0.193 0.000 1.268 82 I CB 0.842 38.924 38.000 0.137 0.000 1.387 82 I HN -0.224 nan 8.210 nan 0.000 0.478 83 F N 8.399 128.438 119.950 0.149 0.000 2.375 83 F HA 0.390 4.914 4.527 -0.005 0.000 0.361 83 F C -1.010 174.909 175.800 0.198 0.000 1.117 83 F CA -0.749 57.321 58.000 0.117 0.000 1.037 83 F CB 0.831 39.825 39.000 -0.009 0.000 1.192 83 F HN 0.355 nan 8.300 nan 0.000 0.452 84 Y N 6.530 126.804 120.300 -0.044 0.000 2.352 84 Y HA 0.542 5.088 4.550 -0.005 0.000 0.339 84 Y C -1.112 174.775 175.900 -0.023 0.000 0.992 84 Y CA -1.373 56.774 58.100 0.078 0.000 1.100 84 Y CB 1.193 39.664 38.460 0.017 0.000 1.192 84 Y HN 0.771 nan 8.280 nan 0.000 0.458 85 C N 5.970 124.808 119.300 -0.771 0.000 2.322 85 C HA 0.950 5.406 4.460 -0.007 0.000 0.324 85 C C 0.342 174.869 174.990 -0.771 0.000 1.284 85 C CA 0.155 58.885 59.018 -0.480 0.000 1.606 85 C CB -0.630 27.123 27.740 0.021 0.000 2.251 85 C HN 1.099 nan 8.230 nan 0.000 0.502 86 G N 4.195 112.864 108.800 -0.218 0.000 2.600 86 G HA2 0.732 4.687 3.960 -0.007 0.000 0.303 86 G HA3 0.732 4.687 3.960 -0.007 0.000 0.303 86 G C -1.739 173.196 174.900 0.058 0.000 1.253 86 G CA -0.577 44.584 45.100 0.100 0.000 0.974 86 G HN 0.815 nan 8.290 nan 0.000 0.483 87 K N -0.135 120.257 120.400 -0.014 0.000 2.468 87 K HA 0.394 4.710 4.320 -0.007 0.000 0.252 87 K C -1.543 174.891 176.600 -0.276 0.000 0.932 87 K CA -0.846 55.281 56.287 -0.266 0.000 0.794 87 K CB 2.972 35.405 32.500 -0.111 0.000 1.241 87 K HN 0.311 nan 8.250 nan 0.000 0.428 88 L N 3.525 124.442 121.223 -0.510 0.000 2.278 88 L HA 0.275 4.611 4.340 -0.007 0.000 0.287 88 L C -0.333 176.563 176.870 0.044 0.000 1.072 88 L CA -0.144 54.571 54.840 -0.208 0.000 0.819 88 L CB 0.308 42.184 42.059 -0.304 0.000 1.176 88 L HN 0.652 nan 8.230 nan 0.000 0.435 89 W N 5.203 126.463 121.300 -0.067 0.000 2.093 89 W HA 0.241 4.897 4.660 -0.008 0.000 0.352 89 W C 0.966 177.437 176.519 -0.080 0.000 1.294 89 W CA -0.294 56.999 57.345 -0.086 0.000 1.290 89 W CB 1.296 30.710 29.460 -0.076 0.000 1.149 89 W HN 0.814 nan 8.180 nan 0.000 0.606 90 A N 1.384 123.176 122.820 -1.713 0.000 1.948 90 A HA -0.291 4.025 4.320 -0.007 0.000 0.220 90 A C 1.826 178.820 177.584 -0.982 0.000 1.177 90 A CA 2.703 53.703 52.037 -1.728 0.000 0.636 90 A CB -1.515 15.770 19.000 -2.859 0.000 0.815 90 A HN 0.728 nan 8.150 nan 0.000 0.449 91 T N -2.764 111.378 114.554 -0.687 0.000 3.227 91 T HA 0.033 4.379 4.350 -0.007 0.000 0.257 91 T C 0.630 175.298 174.700 -0.054 0.000 1.162 91 T CA 0.890 62.900 62.100 -0.150 0.000 1.051 91 T CB -0.384 68.558 68.868 0.124 0.000 0.953 91 T HN 0.459 nan 8.240 nan 0.000 0.535 92 N N 0.335 119.022 118.700 -0.022 0.000 2.291 92 N HA 0.125 4.861 4.740 -0.007 0.000 0.244 92 N C 0.103 175.679 175.510 0.110 0.000 1.216 92 N CA -0.131 52.951 53.050 0.055 0.000 0.879 92 N CB 0.288 38.822 38.487 0.079 0.000 1.167 92 N HN 0.363 nan 8.380 nan 0.000 0.515 93 H N 0.235 119.245 119.070 -0.100 0.000 2.495 93 H HA 0.097 4.649 4.556 -0.007 0.000 0.287 93 H C 0.620 175.946 175.328 -0.003 0.000 1.033 93 H CA 0.279 56.295 56.048 -0.054 0.000 1.307 93 H CB 0.225 29.949 29.762 -0.063 0.000 1.401 93 H HN -0.083 nan 8.280 nan 0.000 0.555 94 V N 3.072 123.046 119.914 0.099 0.000 2.493 94 V HA -0.065 4.051 4.120 -0.007 0.000 0.292 94 V C -1.117 175.005 176.094 0.047 0.000 1.016 94 V CA -0.591 61.752 62.300 0.071 0.000 1.097 94 V CB 1.170 33.008 31.823 0.025 0.000 0.947 94 V HN 0.248 nan 8.190 nan 0.000 0.479 95 P HA -0.251 nan 4.420 nan 0.000 0.219 95 P C 1.491 178.799 177.300 0.014 0.000 1.161 95 P CA 1.641 64.757 63.100 0.027 0.000 0.909 95 P CB 0.084 31.804 31.700 0.034 0.000 0.793 96 E N -1.136 119.074 120.200 0.017 0.000 2.409 96 E HA -0.111 4.235 4.350 -0.007 0.000 0.198 96 E C 1.689 178.291 176.600 0.003 0.000 1.024 96 E CA 0.993 57.398 56.400 0.008 0.000 0.861 96 E CB -0.905 28.801 29.700 0.011 0.000 0.788 96 E HN 0.391 nan 8.360 nan 0.000 0.521 97 M N 0.480 120.085 119.600 0.007 0.000 2.465 97 M HA 0.029 4.505 4.480 -0.007 0.000 0.249 97 M C 1.890 178.196 176.300 0.010 0.000 1.130 97 M CA 0.012 55.315 55.300 0.005 0.000 1.067 97 M CB 0.458 33.061 32.600 0.006 0.000 1.394 97 M HN -0.075 nan 8.290 nan 0.000 0.483 98 V N 0.565 120.487 119.914 0.012 0.000 2.237 98 V HA -0.295 3.821 4.120 -0.007 0.000 0.245 98 V C 2.326 178.430 176.094 0.016 0.000 1.046 98 V CA 2.098 64.415 62.300 0.028 0.000 1.007 98 V CB -0.734 31.094 31.823 0.008 0.000 0.638 98 V HN 0.494 nan 8.190 nan 0.000 0.445 99 R N 0.405 120.893 120.500 -0.020 0.000 2.081 99 R HA -0.145 4.191 4.340 -0.007 0.000 0.235 99 R C -0.056 176.208 176.300 -0.060 0.000 1.131 99 R CA 1.908 57.977 56.100 -0.052 0.000 0.960 99 R CB -1.278 28.991 30.300 -0.052 0.000 0.856 99 R HN 0.420 nan 8.270 nan 0.000 0.436 100 P HA -0.065 nan 4.420 nan 0.000 0.218 100 P C 0.765 178.026 177.300 -0.066 0.000 1.149 100 P CA 1.544 64.614 63.100 -0.050 0.000 0.817 100 P CB 0.038 31.717 31.700 -0.035 0.000 0.785 101 T N -0.116 114.411 114.554 -0.045 0.000 2.737 101 T HA -0.129 4.217 4.350 -0.007 0.000 0.265 101 T C 1.647 176.306 174.700 -0.068 0.000 1.038 101 T CA 0.962 63.035 62.100 -0.047 0.000 1.144 101 T CB -0.905 67.988 68.868 0.041 0.000 0.866 101 T HN 0.010 nan 8.240 nan 0.000 0.434 102 L N 1.626 122.790 121.223 -0.099 0.000 2.017 102 L HA -0.025 4.310 4.340 -0.007 0.000 0.208 102 L C 2.236 178.972 176.870 -0.223 0.000 1.073 102 L CA 1.795 56.446 54.840 -0.315 0.000 0.745 102 L CB -0.819 40.925 42.059 -0.524 0.000 0.894 102 L HN 0.254 nan 8.230 nan 0.000 0.432 103 E N -0.561 119.545 120.200 -0.156 0.000 2.118 103 E HA -0.276 4.070 4.350 -0.007 0.000 0.195 103 E C 2.269 178.808 176.600 -0.101 0.000 0.992 103 E CA 1.171 57.501 56.400 -0.116 0.000 0.804 103 E CB -0.332 29.315 29.700 -0.087 0.000 0.741 103 E HN 0.441 nan 8.360 nan 0.000 0.458 104 R N 0.761 121.192 120.500 -0.113 0.000 2.081 104 R HA -0.137 4.199 4.340 -0.007 0.000 0.235 104 R C 2.030 178.278 176.300 -0.087 0.000 1.131 104 R CA 1.746 57.776 56.100 -0.118 0.000 0.960 104 R CB -0.401 29.776 30.300 -0.205 0.000 0.856 104 R HN 0.086 nan 8.270 nan 0.000 0.436 105 T N 1.692 116.191 114.554 -0.092 0.000 2.821 105 T HA -0.037 4.309 4.350 -0.007 0.000 0.267 105 T C 1.824 176.513 174.700 -0.019 0.000 1.046 105 T CA 1.126 63.234 62.100 0.014 0.000 1.139 105 T CB -0.053 68.853 68.868 0.063 0.000 0.871 105 T HN 0.198 nan 8.240 nan 0.000 0.454 106 L N 0.345 121.523 121.223 -0.074 0.000 2.083 106 L HA -0.070 4.266 4.340 -0.007 0.000 0.209 106 L C 2.839 179.672 176.870 -0.063 0.000 1.083 106 L CA 1.334 56.123 54.840 -0.086 0.000 0.752 106 L CB -0.452 41.547 42.059 -0.099 0.000 0.899 106 L HN 0.178 nan 8.230 nan 0.000 0.433 107 R N -0.664 119.810 120.500 -0.043 0.000 2.092 107 R HA -0.087 4.249 4.340 -0.007 0.000 0.231 107 R C 2.251 178.549 176.300 -0.004 0.000 1.119 107 R CA 0.951 57.036 56.100 -0.026 0.000 0.970 107 R CB -0.396 29.892 30.300 -0.020 0.000 0.864 107 R HN 0.186 nan 8.270 nan 0.000 0.440 108 V N 1.605 121.537 119.914 0.030 0.000 2.343 108 V HA -0.212 3.904 4.120 -0.007 0.000 0.247 108 V C 2.227 178.336 176.094 0.024 0.000 1.051 108 V CA 1.650 63.996 62.300 0.075 0.000 1.036 108 V CB -0.320 31.615 31.823 0.187 0.000 0.654 108 V HN 0.272 nan 8.190 nan 0.000 0.451 109 L N -1.093 120.106 121.223 -0.039 0.000 2.240 109 L HA 0.001 4.337 4.340 -0.007 0.000 0.211 109 L C 1.112 177.921 176.870 -0.102 0.000 1.106 109 L CA 0.629 55.399 54.840 -0.116 0.000 0.793 109 L CB -0.367 41.563 42.059 -0.216 0.000 0.927 109 L HN 0.403 nan 8.230 nan 0.000 0.446 110 Q N 0.199 119.951 119.800 -0.078 0.000 2.481 110 Q HA -0.155 4.181 4.340 -0.007 0.000 0.283 110 Q C -0.741 175.200 176.000 -0.098 0.000 1.292 110 Q CA 0.364 56.124 55.803 -0.071 0.000 0.819 110 Q CB -1.877 26.829 28.738 -0.053 0.000 1.202 110 Q HN 0.428 nan 8.270 nan 0.000 0.446 111 L N -0.818 120.328 121.223 -0.129 0.000 2.333 111 L HA 0.383 4.719 4.340 -0.007 0.000 0.263 111 L C 0.904 177.680 176.870 -0.157 0.000 1.014 111 L CA -0.936 53.797 54.840 -0.178 0.000 0.820 111 L CB 1.339 43.239 42.059 -0.266 0.000 1.352 111 L HN -0.065 nan 8.230 nan 0.000 0.421 112 D N 0.001 120.306 120.400 -0.159 0.000 2.277 112 D HA 0.007 4.643 4.640 -0.007 0.000 0.208 112 D C -0.582 175.734 176.300 0.027 0.000 0.962 112 D CA 1.401 55.378 54.000 -0.038 0.000 0.865 112 D CB 0.305 41.148 40.800 0.071 0.000 0.939 112 D HN 0.415 nan 8.370 nan 0.000 0.510 113 Y N -2.099 118.158 120.300 -0.072 0.000 2.713 113 Y HA 0.460 5.005 4.550 -0.008 0.000 0.335 113 Y C -1.181 174.677 175.900 -0.072 0.000 1.222 113 Y CA -1.737 56.309 58.100 -0.089 0.000 1.061 113 Y CB 0.805 39.211 38.460 -0.090 0.000 1.314 113 Y HN -0.245 nan 8.280 nan 0.000 0.453 114 V N -1.399 118.564 119.914 0.081 0.000 2.715 114 V HA 0.522 4.638 4.120 -0.007 0.000 0.310 114 V C -0.485 175.672 176.094 0.105 0.000 1.054 114 V CA -0.505 61.831 62.300 0.060 0.000 0.928 114 V CB 1.833 33.711 31.823 0.091 0.000 1.007 114 V HN 0.923 nan 8.190 nan 0.000 0.437 115 D N 1.925 122.267 120.400 -0.097 0.000 2.149 115 D HA 0.137 4.773 4.640 -0.007 0.000 0.201 115 D C 0.127 176.171 176.300 -0.427 0.000 0.972 115 D CA 1.399 55.173 54.000 -0.376 0.000 0.835 115 D CB 0.165 40.352 40.800 -1.022 0.000 0.966 115 D HN 0.469 nan 8.370 nan 0.000 0.476 116 L N -0.333 120.680 121.223 -0.349 0.000 2.470 116 L HA 0.416 4.752 4.340 -0.007 0.000 0.268 116 L C -2.136 174.767 176.870 0.055 0.000 0.964 116 L CA -1.072 53.709 54.840 -0.099 0.000 0.839 116 L CB 1.670 43.742 42.059 0.021 0.000 1.276 116 L HN -0.157 nan 8.230 nan 0.000 0.403 117 Y N 5.838 126.096 120.300 -0.070 0.000 2.391 117 Y HA 0.781 5.328 4.550 -0.005 0.000 0.341 117 Y C -0.633 175.250 175.900 -0.027 0.000 0.965 117 Y CA -1.180 56.889 58.100 -0.053 0.000 1.067 117 Y CB 1.511 39.930 38.460 -0.068 0.000 1.199 117 Y HN 0.613 nan 8.280 nan 0.000 0.450 118 I N 3.354 123.755 120.570 -0.281 0.000 2.934 118 I HA 0.580 4.746 4.170 -0.007 0.000 0.306 118 I C -1.155 174.793 176.117 -0.281 0.000 1.110 118 I CA -1.265 59.922 61.300 -0.188 0.000 1.019 118 I CB 2.598 40.562 38.000 -0.061 0.000 1.227 118 I HN 0.454 nan 8.210 nan 0.000 0.434 119 I N 3.049 123.529 120.570 -0.150 0.000 2.421 119 I HA 0.069 4.235 4.170 -0.007 0.000 0.291 119 I C 1.320 177.441 176.117 0.008 0.000 1.089 119 I CA 0.268 61.509 61.300 -0.099 0.000 1.354 119 I CB 0.912 38.913 38.000 0.001 0.000 1.413 119 I HN 0.846 nan 8.210 nan 0.000 0.513 120 E N 5.410 125.621 120.200 0.017 0.000 2.070 120 E HA -0.160 4.186 4.350 -0.007 0.000 0.197 120 E C 0.118 176.793 176.600 0.125 0.000 1.004 120 E CA 1.149 57.615 56.400 0.110 0.000 0.805 120 E CB 0.388 30.242 29.700 0.256 0.000 0.744 120 E HN 0.569 nan 8.360 nan 0.000 0.451 121 V N -4.050 115.874 119.914 0.017 0.000 3.087 121 V HA 0.322 4.438 4.120 -0.007 0.000 0.306 121 V C -2.368 173.671 176.094 -0.090 0.000 1.187 121 V CA -1.499 60.739 62.300 -0.103 0.000 0.999 121 V CB 1.805 33.356 31.823 -0.454 0.000 1.049 121 V HN -0.115 nan 8.190 nan 0.000 0.431 122 P HA 0.084 nan 4.420 nan 0.000 0.241 122 P C 0.350 177.397 177.300 -0.423 0.000 1.191 122 P CA 0.547 63.339 63.100 -0.513 0.000 0.771 122 P CB 0.246 31.297 31.700 -1.082 0.000 0.929 123 M N 0.425 119.614 119.600 -0.686 0.000 2.144 123 M HA 0.446 4.922 4.480 -0.007 0.000 0.356 123 M C 0.295 175.934 176.300 -1.101 0.000 1.217 123 M CA -0.670 53.971 55.300 -1.099 0.000 1.087 123 M CB 1.615 33.245 32.600 -1.616 0.000 1.609 123 M HN -0.167 nan 8.290 nan 0.000 0.467 124 A N 3.803 126.264 122.820 -0.598 0.000 2.301 124 A HA 0.769 5.085 4.320 -0.007 0.000 0.298 124 A C -1.008 176.609 177.584 0.055 0.000 1.185 124 A CA -0.340 51.358 52.037 -0.564 0.000 0.830 124 A CB 0.306 19.231 19.000 -0.125 0.000 1.112 124 A HN 0.646 nan 8.150 nan 0.000 0.508 125 F N 0.702 120.427 119.950 -0.375 0.000 2.541 125 F HA 0.454 4.976 4.527 -0.007 0.000 0.331 125 F C 0.797 176.575 175.800 -0.036 0.000 1.057 125 F CA -1.658 56.275 58.000 -0.113 0.000 0.975 125 F CB 1.486 40.360 39.000 -0.210 0.000 1.246 125 F HN 0.626 nan 8.300 nan 0.000 0.484 126 K N 2.850 123.398 120.400 0.246 0.000 2.484 126 K HA 0.099 4.415 4.320 -0.007 0.000 0.280 126 K C -2.490 174.117 176.600 0.012 0.000 1.013 126 K CA -1.012 55.337 56.287 0.103 0.000 1.029 126 K CB 0.254 32.833 32.500 0.131 0.000 0.902 126 K HN 0.161 nan 8.250 nan 0.000 0.481 127 P HA 0.092 nan 4.420 nan 0.000 0.267 127 P C -0.480 176.821 177.300 0.003 0.000 1.200 127 P CA 0.136 63.182 63.100 -0.091 0.000 0.772 127 P CB 0.931 32.533 31.700 -0.164 0.000 0.855 128 G N 1.530 110.350 108.800 0.034 0.000 2.356 128 G HA2 0.005 3.961 3.960 -0.007 0.000 0.300 128 G HA3 0.005 3.961 3.960 -0.007 0.000 0.300 128 G C -0.367 174.583 174.900 0.083 0.000 1.331 128 G CA -0.535 44.599 45.100 0.057 0.000 0.905 128 G HN 0.283 nan 8.290 nan 0.000 0.587 129 D N -0.332 120.116 120.400 0.080 0.000 2.234 129 D HA 0.079 4.715 4.640 -0.007 0.000 0.205 129 D C 1.092 177.463 176.300 0.118 0.000 0.962 129 D CA 0.933 54.990 54.000 0.094 0.000 0.855 129 D CB 0.276 41.123 40.800 0.078 0.000 0.951 129 D HN 0.446 nan 8.370 nan 0.000 0.500 130 E N 0.801 121.073 120.200 0.120 0.000 2.328 130 E HA 0.031 4.377 4.350 -0.007 0.000 0.265 130 E C 1.011 177.720 176.600 0.182 0.000 1.057 130 E CA 0.049 56.533 56.400 0.140 0.000 0.916 130 E CB 0.206 29.989 29.700 0.138 0.000 0.993 130 E HN 0.120 nan 8.360 nan 0.000 0.446 131 I N 3.917 124.553 120.570 0.111 0.000 2.439 131 I HA -0.181 3.985 4.170 -0.007 0.000 0.251 131 I C 0.220 176.388 176.117 0.084 0.000 1.139 131 I CA 0.786 62.082 61.300 -0.007 0.000 1.438 131 I CB -0.033 37.688 38.000 -0.464 0.000 1.085 131 I HN 0.534 nan 8.210 nan 0.000 0.427 132 Y N 1.970 122.573 120.300 0.504 0.000 2.638 132 Y HA 0.308 4.855 4.550 -0.006 0.000 0.367 132 Y C -2.206 173.941 175.900 0.412 0.000 1.001 132 Y CA -2.590 55.923 58.100 0.688 0.000 1.133 132 Y CB 0.188 39.046 38.460 0.663 0.000 1.199 132 Y HN -0.036 nan 8.280 nan 0.000 0.642 133 P HA 0.129 nan 4.420 nan 0.000 0.267 133 P C -0.610 176.724 177.300 0.058 0.000 1.209 133 P CA 0.169 63.397 63.100 0.213 0.000 0.763 133 P CB 0.940 32.764 31.700 0.205 0.000 0.816 134 R N 1.935 122.382 120.500 -0.088 0.000 2.604 134 R HA 0.297 4.633 4.340 -0.007 0.000 0.281 134 R C -0.101 176.110 176.300 -0.148 0.000 1.020 134 R CA -0.827 55.123 56.100 -0.251 0.000 0.899 134 R CB 1.452 31.460 30.300 -0.488 0.000 1.205 134 R HN 0.442 nan 8.270 nan 0.000 0.450 135 D N 0.492 120.808 120.400 -0.141 0.000 2.414 135 D HA -0.057 4.579 4.640 -0.007 0.000 0.259 135 D C 0.880 177.126 176.300 -0.089 0.000 1.269 135 D CA -0.404 53.542 54.000 -0.090 0.000 1.028 135 D CB 0.517 41.272 40.800 -0.075 0.000 1.093 135 D HN 0.633 nan 8.370 nan 0.000 0.545 136 E N -0.581 119.583 120.200 -0.061 0.000 2.130 136 E HA -0.282 4.064 4.350 -0.007 0.000 0.196 136 E C 0.650 177.214 176.600 -0.061 0.000 0.998 136 E CA 1.135 57.504 56.400 -0.052 0.000 0.806 136 E CB -0.607 29.072 29.700 -0.035 0.000 0.738 136 E HN 0.352 nan 8.360 nan 0.000 0.459 137 N N 0.508 119.166 118.700 -0.069 0.000 2.313 137 N HA 0.067 4.803 4.740 -0.007 0.000 0.207 137 N C 0.861 176.311 175.510 -0.100 0.000 1.141 137 N CA 0.796 53.804 53.050 -0.070 0.000 0.830 137 N CB 1.058 39.511 38.487 -0.056 0.000 1.008 137 N HN 0.455 nan 8.380 nan 0.000 0.481 138 G N 1.162 109.878 108.800 -0.139 0.000 2.168 138 G HA2 -0.349 3.607 3.960 -0.007 0.000 0.263 138 G HA3 -0.349 3.607 3.960 -0.007 0.000 0.263 138 G C 0.229 174.944 174.900 -0.307 0.000 0.977 138 G CA 0.426 45.395 45.100 -0.218 0.000 0.659 138 G HN 0.457 nan 8.290 nan 0.000 0.533 139 K N -0.148 120.118 120.400 -0.223 0.000 2.350 139 K HA 0.321 4.637 4.320 -0.007 0.000 0.279 139 K C 0.122 176.552 176.600 -0.282 0.000 1.027 139 K CA -0.869 55.296 56.287 -0.204 0.000 0.969 139 K CB 0.244 32.670 32.500 -0.123 0.000 0.954 139 K HN 0.194 nan 8.250 nan 0.000 0.474 140 W N 4.855 126.025 121.300 -0.217 0.000 2.308 140 W HA 0.117 4.772 4.660 -0.008 0.000 0.324 140 W C -0.138 176.042 176.519 -0.565 0.000 1.387 140 W CA -0.430 56.713 57.345 -0.336 0.000 1.250 140 W CB 0.335 29.605 29.460 -0.317 0.000 1.257 140 W HN 0.316 nan 8.180 nan 0.000 0.554 141 L N 5.851 127.017 121.223 -0.095 0.000 2.295 141 L HA 0.281 4.617 4.340 -0.007 0.000 0.288 141 L C -0.024 176.882 176.870 0.060 0.000 1.079 141 L CA -0.488 54.311 54.840 -0.068 0.000 0.830 141 L CB -0.424 41.645 42.059 0.017 0.000 1.200 141 L HN 0.474 nan 8.230 nan 0.000 0.438 142 Y N 1.135 121.434 120.300 -0.001 0.000 2.496 142 Y HA 0.438 4.984 4.550 -0.007 0.000 0.325 142 Y C 0.036 176.022 175.900 0.144 0.000 1.271 142 Y CA -1.080 57.039 58.100 0.031 0.000 1.368 142 Y CB 1.543 39.971 38.460 -0.053 0.000 1.415 142 Y HN 0.422 nan 8.280 nan 0.000 0.527 143 H N -0.065 119.134 119.070 0.216 0.000 2.996 143 H HA 0.213 4.765 4.556 -0.006 0.000 0.368 143 H C -1.199 174.168 175.328 0.063 0.000 1.185 143 H CA -1.172 54.941 56.048 0.109 0.000 1.160 143 H CB 1.605 31.422 29.762 0.092 0.000 1.820 143 H HN 0.435 nan 8.280 nan 0.000 0.547 144 K N 2.618 122.880 120.400 -0.230 0.000 2.412 144 K HA 0.198 4.514 4.320 -0.007 0.000 0.284 144 K C -0.618 175.990 176.600 0.013 0.000 1.046 144 K CA 0.001 56.219 56.287 -0.115 0.000 0.999 144 K CB 0.333 32.738 32.500 -0.159 0.000 0.941 144 K HN 0.555 nan 8.250 nan 0.000 0.474 145 S N 3.402 119.136 115.700 0.056 0.000 2.580 145 S HA 0.125 4.591 4.470 -0.007 0.000 0.274 145 S C -0.001 174.645 174.600 0.077 0.000 1.329 145 S CA -0.693 57.569 58.200 0.103 0.000 1.036 145 S CB 0.648 63.906 63.200 0.096 0.000 0.919 145 S HN 0.723 nan 8.310 nan 0.000 0.515 146 N N 2.066 120.829 118.700 0.106 0.000 2.751 146 N HA 0.166 4.902 4.740 -0.007 0.000 0.234 146 N C 0.336 175.901 175.510 0.093 0.000 1.403 146 N CA -0.127 52.970 53.050 0.079 0.000 0.747 146 N CB -0.016 38.517 38.487 0.077 0.000 1.326 146 N HN 0.479 nan 8.380 nan 0.000 0.532 147 L N -0.238 121.033 121.223 0.080 0.000 2.127 147 L HA -0.168 4.168 4.340 -0.007 0.000 0.211 147 L C 2.072 179.032 176.870 0.150 0.000 1.089 147 L CA 1.157 56.062 54.840 0.107 0.000 0.757 147 L CB -0.300 41.806 42.059 0.079 0.000 0.899 147 L HN 0.459 nan 8.230 nan 0.000 0.434 148 C N -0.482 118.887 119.300 0.115 0.000 2.457 148 C HA -0.014 4.442 4.460 -0.007 0.000 0.278 148 C C 3.122 178.210 174.990 0.164 0.000 1.309 148 C CA 0.599 59.703 59.018 0.143 0.000 1.735 148 C CB -0.848 26.944 27.740 0.087 0.000 1.992 148 C HN 0.613 nan 8.230 nan 0.000 0.493 149 A N 0.165 123.054 122.820 0.116 0.000 1.897 149 A HA -0.133 4.183 4.320 -0.007 0.000 0.215 149 A C 2.199 179.838 177.584 0.092 0.000 1.181 149 A CA 2.339 54.433 52.037 0.094 0.000 0.620 149 A CB -1.067 17.978 19.000 0.075 0.000 0.821 149 A HN 0.520 nan 8.150 nan 0.000 0.443 150 T N -1.344 113.268 114.554 0.096 0.000 2.746 150 T HA -0.179 4.167 4.350 -0.007 0.000 0.267 150 T C 1.613 176.361 174.700 0.081 0.000 1.039 150 T CA 1.124 63.253 62.100 0.049 0.000 1.142 150 T CB -0.323 68.522 68.868 -0.038 0.000 0.866 150 T HN 0.680 nan 8.240 nan 0.000 0.444 151 W N 2.006 123.295 121.300 -0.019 0.000 2.388 151 W HA -0.092 4.565 4.660 -0.005 0.000 0.294 151 W C 1.839 178.368 176.519 0.016 0.000 1.212 151 W CA 1.069 58.411 57.345 -0.005 0.000 1.271 151 W CB -0.062 29.405 29.460 0.011 0.000 1.126 151 W HN 0.433 nan 8.180 nan 0.000 0.535 152 E N 0.226 120.466 120.200 0.066 0.000 2.072 152 E HA -0.175 4.171 4.350 -0.007 0.000 0.191 152 E C 2.385 178.932 176.600 -0.087 0.000 0.985 152 E CA 1.286 57.680 56.400 -0.010 0.000 0.801 152 E CB -0.396 29.334 29.700 0.052 0.000 0.750 152 E HN 0.191 nan 8.360 nan 0.000 0.452 153 A N 1.148 123.928 122.820 -0.067 0.000 1.933 153 A HA -0.183 4.133 4.320 -0.007 0.000 0.218 153 A C 2.140 179.641 177.584 -0.137 0.000 1.175 153 A CA 1.179 53.172 52.037 -0.073 0.000 0.628 153 A CB -0.281 18.697 19.000 -0.038 0.000 0.814 153 A HN 0.125 nan 8.150 nan 0.000 0.444 154 M N -0.448 119.007 119.600 -0.242 0.000 2.099 154 M HA -0.133 4.343 4.480 -0.007 0.000 0.262 154 M C 1.932 178.001 176.300 -0.385 0.000 1.067 154 M CA 1.521 56.615 55.300 -0.344 0.000 1.124 154 M CB -1.414 30.817 32.600 -0.616 0.000 1.353 154 M HN 0.538 nan 8.290 nan 0.000 0.410 155 E N 0.465 120.398 120.200 -0.446 0.000 2.118 155 E HA -0.158 4.188 4.350 -0.007 0.000 0.195 155 E C 2.029 178.571 176.600 -0.096 0.000 0.992 155 E CA 1.356 57.626 56.400 -0.217 0.000 0.804 155 E CB -0.186 29.480 29.700 -0.058 0.000 0.741 155 E HN 0.513 nan 8.360 nan 0.000 0.458 156 A N 0.621 123.384 122.820 -0.096 0.000 1.972 156 A HA -0.176 4.140 4.320 -0.007 0.000 0.219 156 A C 2.335 179.868 177.584 -0.084 0.000 1.169 156 A CA 0.980 52.981 52.037 -0.060 0.000 0.635 156 A CB -0.676 18.294 19.000 -0.051 0.000 0.810 156 A HN 0.351 nan 8.150 nan 0.000 0.446 157 C N -0.909 118.318 119.300 -0.123 0.000 2.435 157 C HA -0.018 4.437 4.460 -0.007 0.000 0.279 157 C C 2.651 177.552 174.990 -0.148 0.000 1.321 157 C CA 1.319 60.259 59.018 -0.130 0.000 1.752 157 C CB -0.877 26.778 27.740 -0.141 0.000 1.959 157 C HN 0.747 nan 8.230 nan 0.000 0.500 158 K N 0.861 121.143 120.400 -0.197 0.000 2.062 158 K HA -0.120 4.196 4.320 -0.007 0.000 0.205 158 K C 1.455 177.956 176.600 -0.166 0.000 1.051 158 K CA 1.516 57.656 56.287 -0.246 0.000 0.941 158 K CB -0.197 32.016 32.500 -0.479 0.000 0.719 158 K HN 0.333 nan 8.250 nan 0.000 0.440 159 D N 0.633 120.980 120.400 -0.089 0.000 2.182 159 D HA -0.149 4.487 4.640 -0.007 0.000 0.201 159 D C 1.405 177.680 176.300 -0.042 0.000 0.986 159 D CA 1.283 55.273 54.000 -0.017 0.000 0.847 159 D CB -0.030 40.788 40.800 0.031 0.000 0.942 159 D HN 0.372 nan 8.370 nan 0.000 0.467 160 A N -0.323 122.461 122.820 -0.060 0.000 2.238 160 A HA 0.401 4.717 4.320 -0.007 0.000 0.208 160 A C 1.742 179.289 177.584 -0.063 0.000 1.177 160 A CA 0.942 52.946 52.037 -0.055 0.000 0.804 160 A CB -0.232 18.735 19.000 -0.056 0.000 0.823 160 A HN 0.230 nan 8.150 nan 0.000 0.482 161 G N -0.940 107.810 108.800 -0.083 0.000 2.143 161 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.248 161 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.248 161 G C 0.675 175.535 174.900 -0.068 0.000 0.991 161 G CA 0.557 45.602 45.100 -0.092 0.000 0.689 161 G HN 0.503 nan 8.290 nan 0.000 0.522 162 L N -0.937 120.244 121.223 -0.071 0.000 2.509 162 L HA 0.474 4.810 4.340 -0.007 0.000 0.222 162 L C 1.070 177.917 176.870 -0.038 0.000 1.123 162 L CA 0.707 55.516 54.840 -0.051 0.000 0.856 162 L CB 0.499 42.494 42.059 -0.107 0.000 0.985 162 L HN 0.330 nan 8.230 nan 0.000 0.456 163 V N -0.922 118.948 119.914 -0.075 0.000 2.891 163 V HA 0.253 4.369 4.120 -0.007 0.000 0.304 163 V C 0.172 176.197 176.094 -0.116 0.000 1.171 163 V CA -0.714 61.548 62.300 -0.063 0.000 0.943 163 V CB 2.205 33.970 31.823 -0.098 0.000 1.037 163 V HN -0.035 nan 8.190 nan 0.000 0.427 164 K N 2.651 122.987 120.400 -0.106 0.000 2.044 164 K HA 0.258 4.574 4.320 -0.007 0.000 0.204 164 K C 0.551 177.081 176.600 -0.115 0.000 1.049 164 K CA 0.952 57.149 56.287 -0.150 0.000 0.945 164 K CB -0.027 32.383 32.500 -0.151 0.000 0.724 164 K HN 0.674 nan 8.250 nan 0.000 0.440 165 S N 0.267 115.922 115.700 -0.075 0.000 2.548 165 S HA 0.559 5.025 4.470 -0.007 0.000 0.286 165 S C -0.486 174.111 174.600 -0.005 0.000 1.098 165 S CA -0.826 57.359 58.200 -0.024 0.000 0.930 165 S CB 2.098 65.333 63.200 0.058 0.000 1.070 165 S HN 0.024 nan 8.310 nan 0.000 0.480 166 L N 1.579 122.813 121.223 0.019 0.000 2.334 166 L HA 0.925 5.261 4.340 -0.007 0.000 0.273 166 L C 0.622 177.633 176.870 0.235 0.000 1.013 166 L CA -0.452 54.419 54.840 0.051 0.000 0.816 166 L CB 1.860 43.827 42.059 -0.153 0.000 1.278 166 L HN 0.862 nan 8.230 nan 0.000 0.431 167 G N 0.764 109.706 108.800 0.238 0.000 2.706 167 G HA2 0.716 4.672 3.960 -0.007 0.000 0.307 167 G HA3 0.716 4.672 3.960 -0.007 0.000 0.307 167 G C -1.376 173.558 174.900 0.057 0.000 1.307 167 G CA -0.190 45.018 45.100 0.180 0.000 0.790 167 G HN 0.590 nan 8.290 nan 0.000 0.503 168 V N -3.276 116.541 119.914 -0.162 0.000 3.167 168 V HA 0.959 5.075 4.120 -0.007 0.000 0.310 168 V C -0.499 175.479 176.094 -0.194 0.000 1.207 168 V CA -0.620 61.420 62.300 -0.434 0.000 1.059 168 V CB 1.424 32.438 31.823 -1.348 0.000 1.079 168 V HN 1.466 nan 8.190 nan 0.000 0.446 169 S N 0.385 116.037 115.700 -0.080 0.000 2.572 169 S HA 0.570 5.036 4.470 -0.007 0.000 0.274 169 S C -0.277 174.547 174.600 0.373 0.000 1.150 169 S CA 0.144 58.454 58.200 0.183 0.000 0.944 169 S CB 0.606 63.917 63.200 0.185 0.000 1.071 169 S HN 1.388 nan 8.310 nan 0.000 0.479 170 N N 1.032 119.972 118.700 0.400 0.000 2.776 170 N HA -0.148 4.588 4.740 -0.007 0.000 0.249 170 N C -1.332 174.368 175.510 0.317 0.000 1.111 170 N CA 0.703 53.978 53.050 0.374 0.000 0.711 170 N CB -1.332 37.304 38.487 0.248 0.000 1.065 170 N HN 0.386 nan 8.380 nan 0.000 0.556 171 F N 1.379 121.357 119.950 0.048 0.000 2.399 171 F HA 0.399 4.922 4.527 -0.007 0.000 0.334 171 F C 1.157 176.963 175.800 0.010 0.000 1.097 171 F CA -1.154 56.837 58.000 -0.016 0.000 1.076 171 F CB 0.770 39.752 39.000 -0.030 0.000 1.162 171 F HN 0.091 nan 8.300 nan 0.000 0.495 172 N N 1.427 120.157 118.700 0.049 0.000 2.491 172 N HA 0.317 5.053 4.740 -0.007 0.000 0.279 172 N C 0.955 176.400 175.510 -0.108 0.000 1.236 172 N CA -0.786 52.262 53.050 -0.003 0.000 0.982 172 N CB 0.428 38.877 38.487 -0.064 0.000 1.194 172 N HN 0.550 nan 8.380 nan 0.000 0.582 173 R N -0.217 120.095 120.500 -0.313 0.000 2.096 173 R HA -0.170 4.166 4.340 -0.007 0.000 0.240 173 R C 2.040 178.091 176.300 -0.416 0.000 1.139 173 R CA 1.609 57.350 56.100 -0.600 0.000 0.952 173 R CB -0.214 29.468 30.300 -1.029 0.000 0.854 173 R HN 0.714 nan 8.270 nan 0.000 0.436 174 R N 0.308 120.617 120.500 -0.319 0.000 2.091 174 R HA -0.197 4.138 4.340 -0.007 0.000 0.238 174 R C 2.269 178.482 176.300 -0.145 0.000 1.136 174 R CA 2.250 58.224 56.100 -0.210 0.000 0.959 174 R CB -0.127 30.070 30.300 -0.171 0.000 0.856 174 R HN 0.466 nan 8.270 nan 0.000 0.437 175 Q N 0.062 119.777 119.800 -0.143 0.000 2.119 175 Q HA -0.111 4.225 4.340 -0.007 0.000 0.201 175 Q C 2.260 178.303 176.000 0.072 0.000 0.972 175 Q CA 1.363 57.095 55.803 -0.118 0.000 0.847 175 Q CB -0.014 28.501 28.738 -0.372 0.000 0.903 175 Q HN 0.385 nan 8.270 nan 0.000 0.433 176 L N 0.639 121.924 121.223 0.104 0.000 2.027 176 L HA -0.189 4.147 4.340 -0.007 0.000 0.206 176 L C 2.181 179.047 176.870 -0.007 0.000 1.074 176 L CA 1.231 56.129 54.840 0.098 0.000 0.745 176 L CB -0.395 41.771 42.059 0.178 0.000 0.898 176 L HN 0.264 nan 8.230 nan 0.000 0.433 177 E N -0.090 120.098 120.200 -0.020 0.000 2.153 177 E HA -0.230 4.116 4.350 -0.007 0.000 0.194 177 E C 2.190 178.758 176.600 -0.054 0.000 0.988 177 E CA 0.830 57.211 56.400 -0.031 0.000 0.811 177 E CB -0.105 29.578 29.700 -0.028 0.000 0.746 177 E HN 0.257 nan 8.360 nan 0.000 0.466 178 L N 0.986 122.175 121.223 -0.056 0.000 2.042 178 L HA -0.220 4.116 4.340 -0.007 0.000 0.210 178 L C 2.190 179.018 176.870 -0.070 0.000 1.076 178 L CA 1.392 56.202 54.840 -0.050 0.000 0.749 178 L CB -0.387 41.645 42.059 -0.045 0.000 0.893 178 L HN 0.199 nan 8.230 nan 0.000 0.432 179 I N -1.283 119.214 120.570 -0.122 0.000 2.233 179 I HA -0.240 3.926 4.170 -0.007 0.000 0.243 179 I C 2.450 178.440 176.117 -0.211 0.000 1.093 179 I CA 1.156 62.306 61.300 -0.249 0.000 1.380 179 I CB -1.005 36.681 38.000 -0.522 0.000 1.067 179 I HN 0.215 nan 8.210 nan 0.000 0.413 180 L N 0.910 122.024 121.223 -0.181 0.000 2.079 180 L HA -0.211 4.125 4.340 -0.007 0.000 0.210 180 L C 1.563 178.391 176.870 -0.070 0.000 1.081 180 L CA 1.284 56.040 54.840 -0.139 0.000 0.752 180 L CB -0.554 41.392 42.059 -0.188 0.000 0.896 180 L HN 0.350 nan 8.230 nan 0.000 0.433 181 N N -0.127 118.543 118.700 -0.051 0.000 2.270 181 N HA 0.003 4.739 4.740 -0.007 0.000 0.198 181 N C 0.372 175.876 175.510 -0.010 0.000 1.117 181 N CA 0.111 53.151 53.050 -0.018 0.000 0.845 181 N CB 0.185 38.668 38.487 -0.007 0.000 0.980 181 N HN 0.296 nan 8.380 nan 0.000 0.486 182 K N 2.434 122.824 120.400 -0.017 0.000 2.448 182 K HA 0.092 4.408 4.320 -0.007 0.000 0.278 182 K C -2.441 174.172 176.600 0.021 0.000 1.009 182 K CA -1.021 55.270 56.287 0.007 0.000 0.995 182 K CB 0.472 32.984 32.500 0.020 0.000 0.917 182 K HN -0.142 nan 8.250 nan 0.000 0.481 183 P HA 0.079 nan 4.420 nan 0.000 0.271 183 P C -0.143 177.176 177.300 0.030 0.000 1.216 183 P CA 0.412 63.526 63.100 0.023 0.000 0.771 183 P CB 0.955 32.667 31.700 0.020 0.000 0.864 184 G N 2.111 110.925 108.800 0.023 0.000 2.160 184 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.251 184 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.251 184 G C -0.016 174.904 174.900 0.033 0.000 1.008 184 G CA -0.307 44.806 45.100 0.022 0.000 0.724 184 G HN 0.601 nan 8.290 nan 0.000 0.514 185 L N 0.026 121.276 121.223 0.045 0.000 2.628 185 L HA 0.431 4.767 4.340 -0.007 0.000 0.274 185 L C 1.407 178.299 176.870 0.036 0.000 1.209 185 L CA 1.624 56.511 54.840 0.079 0.000 0.930 185 L CB 0.550 42.646 42.059 0.063 0.000 1.183 185 L HN 0.282 nan 8.230 nan 0.000 0.492 186 K N 2.625 123.042 120.400 0.028 0.000 2.190 186 K HA 0.148 4.464 4.320 -0.007 0.000 0.202 186 K C -0.332 176.089 176.600 -0.298 0.000 1.045 186 K CA 0.300 56.479 56.287 -0.180 0.000 0.976 186 K CB 0.206 32.548 32.500 -0.263 0.000 0.849 186 K HN 0.808 nan 8.250 nan 0.000 0.468 187 H N 0.822 120.002 119.070 0.183 0.000 2.800 187 H HA 0.258 4.810 4.556 -0.007 0.000 0.322 187 H C -1.221 174.334 175.328 0.378 0.000 0.979 187 H CA -0.769 55.400 56.048 0.202 0.000 1.277 187 H CB 1.542 31.368 29.762 0.107 0.000 1.484 187 H HN -0.079 nan 8.280 nan 0.000 0.512 188 K N 3.580 124.173 120.400 0.321 0.000 2.319 188 K HA 0.124 4.440 4.320 -0.007 0.000 0.265 188 K C -2.393 174.366 176.600 0.266 0.000 1.000 188 K CA -1.550 54.860 56.287 0.206 0.000 0.943 188 K CB 0.258 32.814 32.500 0.094 0.000 0.950 188 K HN 0.342 nan 8.250 nan 0.000 0.485 189 P HA -0.060 nan 4.420 nan 0.000 0.271 189 P C 0.378 177.724 177.300 0.077 0.000 1.220 189 P CA -0.177 62.970 63.100 0.079 0.000 0.768 189 P CB 0.757 32.280 31.700 -0.296 0.000 0.848 190 V N 0.435 120.421 119.914 0.121 0.000 3.590 190 V HA 0.244 4.359 4.120 -0.007 0.000 0.265 190 V C 0.473 176.607 176.094 0.067 0.000 1.239 190 V CA 0.608 62.960 62.300 0.087 0.000 1.117 190 V CB -0.067 31.817 31.823 0.102 0.000 0.818 190 V HN 0.523 nan 8.190 nan 0.000 0.451 191 S N 0.700 116.437 115.700 0.062 0.000 2.537 191 S HA 0.602 5.068 4.470 -0.007 0.000 0.270 191 S C -1.664 172.953 174.600 0.028 0.000 1.142 191 S CA -0.571 57.664 58.200 0.058 0.000 0.870 191 S CB 1.935 65.191 63.200 0.093 0.000 1.112 191 S HN 0.477 nan 8.310 nan 0.000 0.466 192 N N 2.496 121.226 118.700 0.049 0.000 2.504 192 N HA 0.264 5.000 4.740 -0.007 0.000 0.280 192 N C -1.314 174.266 175.510 0.116 0.000 1.052 192 N CA -0.298 52.783 53.050 0.051 0.000 0.887 192 N CB 1.767 40.295 38.487 0.069 0.000 1.323 192 N HN 0.738 nan 8.380 nan 0.000 0.509 193 Q N 3.262 123.155 119.800 0.156 0.000 2.349 193 Q HA 0.491 4.827 4.340 -0.007 0.000 0.254 193 Q C -0.692 175.503 176.000 0.325 0.000 0.980 193 Q CA -0.521 55.430 55.803 0.248 0.000 0.924 193 Q CB 0.529 29.441 28.738 0.289 0.000 1.209 193 Q HN 0.502 nan 8.270 nan 0.000 0.445 194 V N 0.407 120.421 119.914 0.167 0.000 3.160 194 V HA 0.521 4.637 4.120 -0.007 0.000 0.310 194 V C -0.594 175.115 176.094 -0.642 0.000 1.181 194 V CA -1.276 60.972 62.300 -0.087 0.000 1.047 194 V CB 1.701 33.559 31.823 0.058 0.000 1.068 194 V HN 0.839 nan 8.190 nan 0.000 0.441 195 E N 0.393 119.948 120.200 -1.074 0.000 2.415 195 E HA 0.383 4.729 4.350 -0.007 0.000 0.263 195 E C -0.946 175.551 176.600 -0.172 0.000 0.995 195 E CA -0.055 55.884 56.400 -0.767 0.000 0.915 195 E CB 0.783 30.221 29.700 -0.437 0.000 0.951 195 E HN 0.981 nan 8.360 nan 0.000 0.449 196 C N 7.011 126.288 119.300 -0.039 0.000 2.989 196 C HA 0.499 4.955 4.460 -0.007 0.000 0.397 196 C C -1.516 173.525 174.990 0.085 0.000 1.022 196 C CA -0.272 58.730 59.018 -0.026 0.000 1.232 196 C CB 0.497 28.239 27.740 0.004 0.000 1.638 196 C HN 1.001 nan 8.230 nan 0.000 0.534 197 H N 2.289 121.483 119.070 0.206 0.000 2.887 197 H HA 0.331 4.883 4.556 -0.007 0.000 0.290 197 H C -2.874 172.551 175.328 0.160 0.000 1.429 197 H CA -0.987 55.175 56.048 0.191 0.000 1.137 197 H CB 0.373 30.235 29.762 0.167 0.000 1.824 197 H HN 0.099 nan 8.280 nan 0.000 0.520 198 P HA -0.090 nan 4.420 nan 0.000 0.220 198 P C 0.817 178.253 177.300 0.228 0.000 1.144 198 P CA 1.603 64.700 63.100 -0.005 0.000 0.800 198 P CB -0.134 31.437 31.700 -0.214 0.000 0.772 199 Y N -4.062 116.452 120.300 0.356 0.000 2.500 199 Y HA 0.153 4.699 4.550 -0.007 0.000 0.270 199 Y C 0.608 176.580 175.900 0.120 0.000 1.134 199 Y CA -0.460 57.772 58.100 0.220 0.000 1.293 199 Y CB 0.380 38.985 38.460 0.242 0.000 1.063 199 Y HN -0.165 nan 8.280 nan 0.000 0.534 200 F N 0.901 120.747 119.950 -0.172 0.000 3.050 200 F HA 0.134 4.657 4.527 -0.007 0.000 0.382 200 F C 0.963 176.599 175.800 -0.273 0.000 1.246 200 F CA -1.073 56.748 58.000 -0.298 0.000 1.217 200 F CB 0.281 39.017 39.000 -0.440 0.000 1.795 200 F HN -0.147 nan 8.300 nan 0.000 0.622 201 T N -1.316 113.079 114.554 -0.264 0.000 3.113 201 T HA -0.058 4.288 4.350 -0.007 0.000 0.263 201 T C 0.679 175.248 174.700 -0.219 0.000 1.143 201 T CA 0.620 62.639 62.100 -0.134 0.000 1.090 201 T CB -0.186 68.681 68.868 -0.001 0.000 0.922 201 T HN 0.526 nan 8.240 nan 0.000 0.521 202 Q N 0.621 120.143 119.800 -0.463 0.000 2.452 202 Q HA -0.116 4.220 4.340 -0.007 0.000 0.318 202 Q C -1.561 174.307 176.000 -0.220 0.000 1.386 202 Q CA 0.951 56.540 55.803 -0.356 0.000 0.872 202 Q CB -1.647 26.982 28.738 -0.181 0.000 1.151 202 Q HN 0.528 nan 8.270 nan 0.000 0.417 203 P HA -0.173 nan 4.420 nan 0.000 0.216 203 P C 1.045 178.224 177.300 -0.201 0.000 1.153 203 P CA 1.244 64.240 63.100 -0.174 0.000 0.848 203 P CB 0.144 31.748 31.700 -0.160 0.000 0.787 204 K N -0.956 119.245 120.400 -0.331 0.000 2.076 204 K HA -0.026 4.290 4.320 -0.007 0.000 0.204 204 K C 2.237 178.646 176.600 -0.317 0.000 1.051 204 K CA 0.530 56.497 56.287 -0.534 0.000 0.949 204 K CB -0.643 31.133 32.500 -1.207 0.000 0.726 204 K HN 0.011 nan 8.250 nan 0.000 0.443 205 L N 1.502 122.662 121.223 -0.106 0.000 2.046 205 L HA -0.124 4.211 4.340 -0.007 0.000 0.208 205 L C 2.043 179.027 176.870 0.190 0.000 1.077 205 L CA 1.305 56.282 54.840 0.227 0.000 0.747 205 L CB -0.494 41.693 42.059 0.214 0.000 0.896 205 L HN 0.079 nan 8.230 nan 0.000 0.432 206 L N -0.018 121.238 121.223 0.055 0.000 2.012 206 L HA -0.240 4.096 4.340 -0.007 0.000 0.210 206 L C 2.589 179.487 176.870 0.047 0.000 1.073 206 L CA 2.221 57.083 54.840 0.037 0.000 0.748 206 L CB -0.849 41.194 42.059 -0.027 0.000 0.891 206 L HN 0.388 nan 8.230 nan 0.000 0.431 207 K N -1.508 118.908 120.400 0.026 0.000 2.103 207 K HA -0.263 4.053 4.320 -0.007 0.000 0.207 207 K C 2.182 178.839 176.600 0.095 0.000 1.048 207 K CA 1.882 58.184 56.287 0.025 0.000 0.930 207 K CB -0.444 32.051 32.500 -0.009 0.000 0.716 207 K HN 0.342 nan 8.250 nan 0.000 0.444 208 F N 1.128 121.117 119.950 0.065 0.000 2.075 208 F HA -0.246 4.277 4.527 -0.007 0.000 0.297 208 F C 2.087 177.994 175.800 0.178 0.000 1.113 208 F CA 1.484 59.581 58.000 0.163 0.000 1.218 208 F CB -0.602 38.566 39.000 0.280 0.000 0.984 208 F HN 0.087 nan 8.300 nan 0.000 0.472 209 C N 0.693 120.083 119.300 0.149 0.000 2.413 209 C HA -0.204 4.252 4.460 -0.007 0.000 0.277 209 C C 2.705 177.662 174.990 -0.054 0.000 1.265 209 C CA 1.298 60.336 59.018 0.033 0.000 1.752 209 C CB -1.391 26.420 27.740 0.119 0.000 1.998 209 C HN 0.569 nan 8.230 nan 0.000 0.489 210 Q N 0.243 120.015 119.800 -0.047 0.000 2.096 210 Q HA -0.254 4.082 4.340 -0.007 0.000 0.204 210 Q C 2.211 178.129 176.000 -0.136 0.000 0.982 210 Q CA 1.513 57.273 55.803 -0.072 0.000 0.850 210 Q CB -0.293 28.411 28.738 -0.058 0.000 0.901 210 Q HN 0.733 nan 8.270 nan 0.000 0.422 211 Q N -0.431 119.238 119.800 -0.219 0.000 2.226 211 Q HA -0.129 4.207 4.340 -0.007 0.000 0.204 211 Q C 0.939 176.622 176.000 -0.529 0.000 0.975 211 Q CA 0.817 56.401 55.803 -0.366 0.000 0.866 211 Q CB 0.169 28.640 28.738 -0.445 0.000 0.915 211 Q HN 0.513 nan 8.270 nan 0.000 0.440 212 H N -0.015 118.878 119.070 -0.294 0.000 2.505 212 H HA 0.084 4.636 4.556 -0.007 0.000 0.286 212 H C -0.460 174.782 175.328 -0.143 0.000 1.072 212 H CA 0.032 55.934 56.048 -0.244 0.000 1.141 212 H CB 0.576 30.124 29.762 -0.356 0.000 1.550 212 H HN 0.214 nan 8.280 nan 0.000 0.547 213 D N 1.010 121.380 120.400 -0.051 0.000 2.708 213 D HA -0.187 4.449 4.640 -0.007 0.000 0.236 213 D C 0.025 176.325 176.300 0.000 0.000 1.146 213 D CA 0.638 54.623 54.000 -0.025 0.000 0.662 213 D CB -1.462 39.328 40.800 -0.017 0.000 1.059 213 D HN 0.484 nan 8.370 nan 0.000 0.428 214 I N 0.419 120.990 120.570 0.001 0.000 2.377 214 I HA 0.225 4.391 4.170 -0.007 0.000 0.293 214 I C 0.677 176.806 176.117 0.021 0.000 0.987 214 I CA -0.924 60.386 61.300 0.017 0.000 1.185 214 I CB 1.980 39.992 38.000 0.021 0.000 1.341 214 I HN -0.302 nan 8.210 nan 0.000 0.455 215 V N 7.267 127.198 119.914 0.028 0.000 2.465 215 V HA 0.339 4.455 4.120 -0.007 0.000 0.279 215 V C 0.343 176.464 176.094 0.045 0.000 1.045 215 V CA -0.452 61.864 62.300 0.027 0.000 0.938 215 V CB 1.652 33.488 31.823 0.021 0.000 0.986 215 V HN 0.470 nan 8.190 nan 0.000 0.467 216 I N 3.774 124.369 120.570 0.042 0.000 2.365 216 I HA 0.262 4.428 4.170 -0.007 0.000 0.291 216 I C 0.362 176.521 176.117 0.070 0.000 1.004 216 I CA 0.141 61.477 61.300 0.060 0.000 1.311 216 I CB 1.537 39.566 38.000 0.048 0.000 1.401 216 I HN 0.561 nan 8.210 nan 0.000 0.491 217 T N 6.014 120.632 114.554 0.107 0.000 2.758 217 T HA 0.476 4.822 4.350 -0.007 0.000 0.285 217 T C -0.028 174.761 174.700 0.148 0.000 0.981 217 T CA -0.479 61.706 62.100 0.141 0.000 0.965 217 T CB 1.280 70.265 68.868 0.195 0.000 0.927 217 T HN 0.655 nan 8.240 nan 0.000 0.448 218 A N 4.149 127.049 122.820 0.132 0.000 2.279 218 A HA 0.601 4.917 4.320 -0.007 0.000 0.306 218 A C -0.262 177.454 177.584 0.219 0.000 1.300 218 A CA -0.656 51.453 52.037 0.120 0.000 0.925 218 A CB -0.339 18.722 19.000 0.101 0.000 1.152 218 A HN 0.821 nan 8.150 nan 0.000 0.544 219 Y N 0.863 121.274 120.300 0.185 0.000 2.374 219 Y HA 0.560 5.106 4.550 -0.006 0.000 0.322 219 Y C 0.648 176.675 175.900 0.213 0.000 1.275 219 Y CA -1.280 56.932 58.100 0.187 0.000 1.307 219 Y CB 0.383 38.959 38.460 0.192 0.000 1.282 219 Y HN 0.725 nan 8.280 nan 0.000 0.509 220 S N 1.609 117.619 115.700 0.517 0.000 3.631 220 S HA -0.126 4.340 4.470 -0.007 0.000 0.366 220 S C -1.611 173.163 174.600 0.291 0.000 0.993 220 S CA 0.619 59.043 58.200 0.374 0.000 1.167 220 S CB -1.178 62.318 63.200 0.495 0.000 0.909 220 S HN 0.864 nan 8.310 nan 0.000 0.478 221 P HA -0.028 nan 4.420 nan 0.000 0.225 221 P C 0.891 178.269 177.300 0.130 0.000 1.148 221 P CA 0.836 64.060 63.100 0.207 0.000 0.779 221 P CB 0.028 31.826 31.700 0.164 0.000 0.780 222 L N -1.853 119.399 121.223 0.048 0.000 2.667 222 L HA 0.392 4.728 4.340 -0.007 0.000 0.232 222 L C 1.345 178.103 176.870 -0.186 0.000 1.138 222 L CA 0.489 55.301 54.840 -0.046 0.000 0.921 222 L CB -0.513 41.523 42.059 -0.038 0.000 1.180 222 L HN 0.066 nan 8.230 nan 0.000 0.487 223 G N 0.842 109.495 108.800 -0.244 0.000 2.134 223 G HA2 -0.270 3.685 3.960 -0.007 0.000 0.209 223 G HA3 -0.270 3.685 3.960 -0.007 0.000 0.209 223 G C 0.339 174.842 174.900 -0.662 0.000 0.993 223 G CA 0.495 45.240 45.100 -0.592 0.000 0.669 223 G HN 0.603 nan 8.290 nan 0.000 0.519 224 T N -3.965 110.425 114.554 -0.272 0.000 0.541 224 T HA 0.065 4.411 4.350 -0.007 0.000 0.774 224 T C 1.438 175.984 174.700 -0.255 0.000 0.992 224 T CA 1.214 63.199 62.100 -0.192 0.000 4.077 224 T CB -1.325 67.402 68.868 -0.235 0.000 2.303 224 T HN 2.012 nan 8.240 nan 0.000 0.398 225 S N 0.661 116.243 115.700 -0.198 0.000 2.561 225 S HA 0.117 4.583 4.470 -0.007 0.000 0.225 225 S C 1.192 175.621 174.600 -0.284 0.000 0.977 225 S CA 0.697 58.781 58.200 -0.194 0.000 0.926 225 S CB -0.642 62.498 63.200 -0.099 0.000 0.769 225 S HN 1.181 nan 8.310 nan 0.000 0.533 226 R N 0.833 121.082 120.500 -0.418 0.000 3.531 226 R HA -0.112 4.224 4.340 -0.007 0.000 0.280 226 R C -0.724 175.347 176.300 -0.380 0.000 1.130 226 R CA 0.611 56.463 56.100 -0.414 0.000 0.757 226 R CB -2.480 27.637 30.300 -0.305 0.000 1.218 226 R HN 0.518 nan 8.270 nan 0.000 0.454 227 N N 1.912 120.296 118.700 -0.527 0.000 2.406 227 N HA 0.037 4.773 4.740 -0.007 0.000 0.265 227 N C -1.006 174.293 175.510 -0.353 0.000 1.203 227 N CA -1.703 51.125 53.050 -0.369 0.000 0.945 227 N CB 0.947 39.261 38.487 -0.290 0.000 1.165 227 N HN 0.043 nan 8.380 nan 0.000 0.485 228 P HA -0.193 nan 4.420 nan 0.000 0.217 228 P C 1.530 178.799 177.300 -0.053 0.000 1.148 228 P CA 1.125 64.155 63.100 -0.117 0.000 0.834 228 P CB 0.262 31.924 31.700 -0.064 0.000 0.783 229 I N -2.548 118.027 120.570 0.009 0.000 2.623 229 I HA -0.186 3.980 4.170 -0.007 0.000 0.261 229 I C 2.111 178.360 176.117 0.219 0.000 1.204 229 I CA 1.963 63.331 61.300 0.114 0.000 1.444 229 I CB -0.468 37.638 38.000 0.175 0.000 1.094 229 I HN 0.252 nan 8.210 nan 0.000 0.451 230 W N -1.625 119.670 121.300 -0.008 0.000 2.060 230 W HA 0.272 4.928 4.660 -0.006 0.000 0.163 230 W C -0.444 176.078 176.519 0.004 0.000 0.806 230 W CA -0.390 56.943 57.345 -0.019 0.000 0.984 230 W CB -0.105 29.331 29.460 -0.040 0.000 0.693 230 W HN -0.407 nan 8.180 nan 0.000 0.664 231 V N 4.527 123.956 119.914 -0.808 0.000 2.637 231 V HA 0.036 4.152 4.120 -0.007 0.000 0.296 231 V C 0.584 176.562 176.094 -0.193 0.000 1.046 231 V CA 0.054 61.956 62.300 -0.663 0.000 1.066 231 V CB 0.589 31.938 31.823 -0.791 0.000 0.968 231 V HN 0.211 nan 8.190 nan 0.000 0.483 232 N N 4.602 123.291 118.700 -0.017 0.000 2.454 232 N HA 0.009 4.745 4.740 -0.007 0.000 0.285 232 N C 0.673 176.240 175.510 0.095 0.000 1.233 232 N CA 0.160 53.241 53.050 0.052 0.000 1.036 232 N CB 0.597 39.126 38.487 0.070 0.000 1.423 232 N HN 0.436 nan 8.380 nan 0.000 0.495 233 V N 1.853 121.779 119.914 0.020 0.000 3.241 233 V HA -0.185 3.931 4.120 -0.007 0.000 0.269 233 V C 2.240 178.365 176.094 0.052 0.000 1.151 233 V CA 1.548 63.862 62.300 0.023 0.000 1.158 233 V CB -1.101 30.705 31.823 -0.029 0.000 0.764 233 V HN 0.787 nan 8.190 nan 0.000 0.508 234 S N -0.749 114.976 115.700 0.042 0.000 2.399 234 S HA -0.101 4.365 4.470 -0.007 0.000 0.231 234 S C 1.362 175.978 174.600 0.026 0.000 1.022 234 S CA 1.163 59.375 58.200 0.021 0.000 0.983 234 S CB -0.248 62.952 63.200 0.000 0.000 0.803 234 S HN 0.479 nan 8.310 nan 0.000 0.480 235 S N 3.616 119.353 115.700 0.062 0.000 2.545 235 S HA 0.435 4.901 4.470 -0.007 0.000 0.275 235 S C -2.401 172.335 174.600 0.228 0.000 1.299 235 S CA -1.821 56.410 58.200 0.052 0.000 1.048 235 S CB 0.564 63.679 63.200 -0.143 0.000 0.938 235 S HN 0.386 nan 8.310 nan 0.000 0.496 236 P HA 0.179 nan 4.420 nan 0.000 0.269 236 P C -2.753 174.748 177.300 0.335 0.000 1.215 236 P CA -1.459 61.759 63.100 0.197 0.000 0.780 236 P CB -0.555 31.224 31.700 0.131 0.000 0.898 237 P HA -0.042 nan 4.420 nan 0.000 0.260 237 P C 1.099 178.450 177.300 0.086 0.000 1.207 237 P CA -0.072 63.063 63.100 0.058 0.000 0.780 237 P CB 0.365 32.056 31.700 -0.016 0.000 0.789 238 L N 5.635 126.865 121.223 0.011 0.000 2.043 238 L HA -0.212 4.124 4.340 -0.007 0.000 0.212 238 L C 2.046 178.806 176.870 -0.183 0.000 1.075 238 L CA 1.901 56.614 54.840 -0.212 0.000 0.752 238 L CB -0.944 40.911 42.059 -0.341 0.000 0.891 238 L HN 0.317 nan 8.230 nan 0.000 0.432 239 L N -0.735 120.407 121.223 -0.134 0.000 2.551 239 L HA -0.078 4.258 4.340 -0.007 0.000 0.228 239 L C 1.667 178.505 176.870 -0.054 0.000 1.153 239 L CA 0.394 55.177 54.840 -0.095 0.000 0.851 239 L CB -0.588 41.419 42.059 -0.087 0.000 0.959 239 L HN 0.198 nan 8.230 nan 0.000 0.451 240 K N -0.361 120.021 120.400 -0.029 0.000 2.387 240 K HA 0.091 4.407 4.320 -0.007 0.000 0.198 240 K C 0.172 176.785 176.600 0.022 0.000 1.022 240 K CA -0.027 56.259 56.287 -0.002 0.000 1.128 240 K CB -0.151 32.355 32.500 0.010 0.000 0.853 240 K HN 0.203 nan 8.250 nan 0.000 0.523 241 D N 0.912 121.324 120.400 0.021 0.000 2.487 241 D HA -0.003 4.633 4.640 -0.007 0.000 0.243 241 D C 0.971 177.290 176.300 0.031 0.000 1.154 241 D CA 0.079 54.113 54.000 0.057 0.000 0.876 241 D CB 1.275 42.091 40.800 0.026 0.000 1.161 241 D HN 0.113 nan 8.370 nan 0.000 0.478 242 A N 4.533 127.379 122.820 0.043 0.000 1.865 242 A HA -0.231 4.085 4.320 -0.007 0.000 0.217 242 A C 2.103 179.698 177.584 0.018 0.000 1.191 242 A CA 1.302 53.354 52.037 0.025 0.000 0.623 242 A CB -0.604 18.412 19.000 0.026 0.000 0.826 242 A HN 0.671 nan 8.150 nan 0.000 0.444 243 L N -0.263 120.973 121.223 0.023 0.000 2.046 243 L HA -0.119 4.217 4.340 -0.007 0.000 0.208 243 L C 2.338 179.212 176.870 0.007 0.000 1.077 243 L CA 1.708 56.556 54.840 0.014 0.000 0.747 243 L CB -0.368 41.700 42.059 0.016 0.000 0.896 243 L HN 0.426 nan 8.230 nan 0.000 0.432 244 L N -0.473 120.747 121.223 -0.005 0.000 2.083 244 L HA -0.211 4.125 4.340 -0.007 0.000 0.209 244 L C 2.393 179.262 176.870 -0.000 0.000 1.083 244 L CA 1.269 56.100 54.840 -0.015 0.000 0.752 244 L CB -0.870 41.158 42.059 -0.052 0.000 0.899 244 L HN 0.407 nan 8.230 nan 0.000 0.433 245 N N -0.635 118.063 118.700 -0.003 0.000 2.142 245 N HA -0.172 4.564 4.740 -0.007 0.000 0.186 245 N C 2.115 177.625 175.510 -0.000 0.000 1.023 245 N CA 1.616 54.663 53.050 -0.004 0.000 0.852 245 N CB -0.032 38.451 38.487 -0.006 0.000 0.998 245 N HN 0.191 nan 8.380 nan 0.000 0.424 246 S N 0.776 116.478 115.700 0.003 0.000 2.368 246 S HA -0.054 4.412 4.470 -0.007 0.000 0.225 246 S C 1.948 176.552 174.600 0.006 0.000 1.030 246 S CA 0.634 58.834 58.200 -0.001 0.000 0.999 246 S CB -0.105 63.096 63.200 0.000 0.000 0.844 246 S HN 0.076 nan 8.310 nan 0.000 0.459 247 L N 1.695 122.937 121.223 0.031 0.000 2.131 247 L HA 0.108 4.444 4.340 -0.007 0.000 0.210 247 L C 2.624 179.559 176.870 0.109 0.000 1.092 247 L CA 1.724 56.612 54.840 0.080 0.000 0.759 247 L CB -1.463 40.661 42.059 0.107 0.000 0.903 247 L HN 0.458 nan 8.230 nan 0.000 0.435 248 G N -0.918 107.917 108.800 0.059 0.000 2.422 248 G HA2 -0.250 3.705 3.960 -0.007 0.000 0.218 248 G HA3 -0.250 3.705 3.960 -0.007 0.000 0.218 248 G C 1.662 176.560 174.900 -0.002 0.000 1.146 248 G CA 0.475 45.593 45.100 0.031 0.000 0.769 248 G HN 0.366 nan 8.290 nan 0.000 0.547 249 K N 0.090 120.477 120.400 -0.021 0.000 2.362 249 K HA 0.044 4.360 4.320 -0.007 0.000 0.200 249 K C 2.507 179.050 176.600 -0.094 0.000 1.046 249 K CA 0.244 56.502 56.287 -0.049 0.000 0.952 249 K CB -0.029 32.445 32.500 -0.042 0.000 0.753 249 K HN 0.216 nan 8.250 nan 0.000 0.466 250 R N -0.383 120.038 120.500 -0.132 0.000 2.148 250 R HA -0.069 4.267 4.340 -0.007 0.000 0.223 250 R C 0.724 176.702 176.300 -0.537 0.000 1.088 250 R CA 1.113 57.009 56.100 -0.341 0.000 0.985 250 R CB 0.127 30.160 30.300 -0.445 0.000 0.880 250 R HN 0.279 nan 8.270 nan 0.000 0.451 251 Y N -1.095 119.144 120.300 -0.102 0.000 2.675 251 Y HA 0.208 4.754 4.550 -0.007 0.000 0.248 251 Y C 0.028 175.792 175.900 -0.226 0.000 1.161 251 Y CA -0.799 57.196 58.100 -0.174 0.000 1.203 251 Y CB 0.380 38.653 38.460 -0.312 0.000 1.262 251 Y HN -0.023 nan 8.280 nan 0.000 0.544 252 N N 1.479 120.144 118.700 -0.059 0.000 2.738 252 N HA -0.197 4.539 4.740 -0.007 0.000 0.249 252 N C -1.153 174.285 175.510 -0.120 0.000 1.047 252 N CA 0.577 53.583 53.050 -0.074 0.000 0.707 252 N CB -0.524 37.929 38.487 -0.057 0.000 0.937 252 N HN 0.119 nan 8.380 nan 0.000 0.545 253 K N -0.444 119.867 120.400 -0.149 0.000 2.350 253 K HA 0.543 4.859 4.320 -0.007 0.000 0.241 253 K C 0.496 177.037 176.600 -0.099 0.000 0.994 253 K CA -0.343 55.824 56.287 -0.200 0.000 0.839 253 K CB 1.118 33.354 32.500 -0.440 0.000 1.244 253 K HN 0.307 nan 8.250 nan 0.000 0.443 254 T N -2.382 112.129 114.554 -0.072 0.000 2.824 254 T HA 0.372 4.718 4.350 -0.007 0.000 0.277 254 T C 1.409 176.096 174.700 -0.022 0.000 0.975 254 T CA -0.137 61.941 62.100 -0.037 0.000 0.966 254 T CB 1.097 69.951 68.868 -0.024 0.000 1.054 254 T HN 0.473 nan 8.240 nan 0.000 0.533 255 A N 0.674 123.483 122.820 -0.018 0.000 1.902 255 A HA 0.155 4.471 4.320 -0.007 0.000 0.217 255 A C 2.656 180.232 177.584 -0.012 0.000 1.181 255 A CA 1.923 53.950 52.037 -0.018 0.000 0.623 255 A CB -1.630 17.350 19.000 -0.034 0.000 0.818 255 A HN 1.233 nan 8.150 nan 0.000 0.443 256 A N -0.672 122.139 122.820 -0.014 0.000 1.883 256 A HA -0.269 4.047 4.320 -0.007 0.000 0.217 256 A C 2.123 179.719 177.584 0.020 0.000 1.186 256 A CA 1.855 53.890 52.037 -0.003 0.000 0.624 256 A CB -0.642 18.357 19.000 -0.001 0.000 0.822 256 A HN 0.665 nan 8.150 nan 0.000 0.444 257 Q N -0.857 118.956 119.800 0.021 0.000 2.167 257 Q HA -0.095 4.241 4.340 -0.007 0.000 0.202 257 Q C 1.982 178.064 176.000 0.138 0.000 0.970 257 Q CA 1.102 56.936 55.803 0.052 0.000 0.855 257 Q CB -0.205 28.536 28.738 0.006 0.000 0.911 257 Q HN 0.619 nan 8.270 nan 0.000 0.438 258 I N 0.427 121.068 120.570 0.117 0.000 2.202 258 I HA -0.195 3.971 4.170 -0.007 0.000 0.242 258 I C 2.520 178.710 176.117 0.123 0.000 1.091 258 I CA 1.156 62.554 61.300 0.163 0.000 1.368 258 I CB -1.387 36.674 38.000 0.102 0.000 1.058 258 I HN 0.170 nan 8.210 nan 0.000 0.410 259 V N -0.784 119.174 119.914 0.073 0.000 2.490 259 V HA -0.189 3.927 4.120 -0.007 0.000 0.250 259 V C 2.351 178.532 176.094 0.145 0.000 1.061 259 V CA 1.335 63.693 62.300 0.097 0.000 1.064 259 V CB -1.001 30.846 31.823 0.040 0.000 0.670 259 V HN 0.287 nan 8.190 nan 0.000 0.461 260 L N -0.198 121.070 121.223 0.074 0.000 2.072 260 L HA -0.046 4.290 4.340 -0.007 0.000 0.205 260 L C 2.914 179.757 176.870 -0.045 0.000 1.079 260 L CA 1.936 56.786 54.840 0.018 0.000 0.752 260 L CB -0.616 41.424 42.059 -0.031 0.000 0.906 260 L HN 0.321 nan 8.230 nan 0.000 0.436 261 R N 0.430 120.892 120.500 -0.063 0.000 2.081 261 R HA -0.235 4.100 4.340 -0.007 0.000 0.235 261 R C 2.206 178.438 176.300 -0.113 0.000 1.131 261 R CA 1.615 57.592 56.100 -0.204 0.000 0.960 261 R CB -0.876 29.217 30.300 -0.344 0.000 0.856 261 R HN 0.239 nan 8.270 nan 0.000 0.436 262 F N 1.203 121.082 119.950 -0.119 0.000 2.065 262 F HA -0.280 4.243 4.527 -0.007 0.000 0.298 262 F C 1.769 177.525 175.800 -0.074 0.000 1.112 262 F CA 2.161 60.112 58.000 -0.082 0.000 1.212 262 F CB -0.650 38.329 39.000 -0.035 0.000 0.975 262 F HN 0.118 nan 8.300 nan 0.000 0.476 263 N N 1.076 119.644 118.700 -0.220 0.000 2.106 263 N HA -0.147 4.588 4.740 -0.007 0.000 0.188 263 N C 2.125 177.489 175.510 -0.244 0.000 1.029 263 N CA 1.871 54.726 53.050 -0.324 0.000 0.848 263 N CB -0.594 37.853 38.487 -0.067 0.000 1.007 263 N HN 0.654 nan 8.380 nan 0.000 0.423 264 I N -0.505 119.963 120.570 -0.170 0.000 2.286 264 I HA -0.214 3.952 4.170 -0.007 0.000 0.248 264 I C 2.230 178.252 176.117 -0.158 0.000 1.115 264 I CA 1.412 62.628 61.300 -0.139 0.000 1.392 264 I CB -0.462 37.450 38.000 -0.146 0.000 1.065 264 I HN 0.033 nan 8.210 nan 0.000 0.418 265 Q N 1.733 121.406 119.800 -0.211 0.000 2.291 265 Q HA -0.135 4.201 4.340 -0.007 0.000 0.206 265 Q C 1.927 177.809 176.000 -0.197 0.000 0.976 265 Q CA 1.418 57.103 55.803 -0.196 0.000 0.875 265 Q CB 0.038 28.650 28.738 -0.210 0.000 0.927 265 Q HN 0.680 nan 8.270 nan 0.000 0.450 266 R N -1.675 118.664 120.500 -0.268 0.000 2.334 266 R HA 0.284 4.620 4.340 -0.007 0.000 0.220 266 R C 0.919 177.118 176.300 -0.168 0.000 0.917 266 R CA 0.525 56.476 56.100 -0.248 0.000 1.073 266 R CB 0.192 30.264 30.300 -0.380 0.000 1.056 266 R HN 0.171 nan 8.270 nan 0.000 0.506 267 G N 0.389 109.110 108.800 -0.132 0.000 2.136 267 G HA2 -0.241 3.715 3.960 -0.007 0.000 0.242 267 G HA3 -0.241 3.715 3.960 -0.007 0.000 0.242 267 G C -0.140 174.719 174.900 -0.068 0.000 0.989 267 G CA 0.002 45.052 45.100 -0.082 0.000 0.682 267 G HN 0.173 nan 8.290 nan 0.000 0.522 268 V N 1.202 121.062 119.914 -0.090 0.000 2.370 268 V HA 0.498 4.614 4.120 -0.007 0.000 0.279 268 V C 1.038 177.122 176.094 -0.016 0.000 1.029 268 V CA -0.831 61.436 62.300 -0.054 0.000 0.870 268 V CB 1.757 33.531 31.823 -0.082 0.000 0.984 268 V HN 0.267 nan 8.190 nan 0.000 0.451 269 V N 6.360 126.291 119.914 0.028 0.000 2.655 269 V HA 0.208 4.324 4.120 -0.007 0.000 0.300 269 V C 0.224 176.371 176.094 0.087 0.000 1.044 269 V CA 0.068 62.411 62.300 0.072 0.000 1.095 269 V CB 1.327 33.215 31.823 0.109 0.000 0.952 269 V HN 0.757 nan 8.190 nan 0.000 0.485 270 V N 4.357 124.323 119.914 0.086 0.000 2.604 270 V HA 0.705 4.820 4.120 -0.007 0.000 0.305 270 V C -0.266 175.884 176.094 0.094 0.000 1.043 270 V CA -0.697 61.657 62.300 0.091 0.000 0.888 270 V CB 1.799 33.657 31.823 0.057 0.000 0.995 270 V HN 0.792 nan 8.190 nan 0.000 0.429 271 I N 1.079 121.719 120.570 0.116 0.000 2.954 271 I HA 0.531 4.697 4.170 -0.007 0.000 0.312 271 I C -2.510 173.689 176.117 0.137 0.000 1.391 271 I CA -1.845 59.511 61.300 0.095 0.000 0.906 271 I CB 1.178 39.223 38.000 0.075 0.000 2.079 271 I HN 0.417 nan 8.210 nan 0.000 0.618 272 P HA -0.001 nan 4.420 nan 0.000 0.266 272 P C -0.631 176.744 177.300 0.125 0.000 1.195 272 P CA 0.145 63.326 63.100 0.136 0.000 0.768 272 P CB 1.241 33.023 31.700 0.137 0.000 0.838 273 K N 2.091 122.532 120.400 0.069 0.000 2.182 273 K HA 0.487 4.803 4.320 -0.007 0.000 0.262 273 K C -1.136 175.439 176.600 -0.041 0.000 0.957 273 K CA -0.509 55.782 56.287 0.005 0.000 0.842 273 K CB 1.037 33.499 32.500 -0.063 0.000 1.099 273 K HN 0.469 nan 8.250 nan 0.000 0.438 274 S N 4.347 120.034 115.700 -0.022 0.000 2.563 274 S HA 0.504 4.970 4.470 -0.007 0.000 0.279 274 S C -1.210 173.530 174.600 0.234 0.000 1.155 274 S CA -0.574 57.635 58.200 0.015 0.000 0.928 274 S CB 0.331 63.567 63.200 0.060 0.000 1.107 274 S HN 0.412 nan 8.310 nan 0.000 0.462 275 F N 3.023 122.954 119.950 -0.032 0.000 2.772 275 F HA 0.428 4.951 4.527 -0.007 0.000 0.302 275 F C 0.646 176.426 175.800 -0.033 0.000 1.136 275 F CA -0.906 57.069 58.000 -0.043 0.000 1.322 275 F CB -0.428 38.543 39.000 -0.048 0.000 0.967 275 F HN 0.582 nan 8.300 nan 0.000 0.513 276 N N 0.727 119.518 118.700 0.151 0.000 2.417 276 N HA 0.270 5.005 4.740 -0.007 0.000 0.274 276 N C 0.961 176.507 175.510 0.060 0.000 0.987 276 N CA -0.306 52.793 53.050 0.081 0.000 0.912 276 N CB 1.254 39.775 38.487 0.057 0.000 1.177 276 N HN 0.047 nan 8.380 nan 0.000 0.490 277 L N 3.615 124.861 121.223 0.039 0.000 2.010 277 L HA -0.208 4.128 4.340 -0.007 0.000 0.219 277 L C 1.473 178.370 176.870 0.045 0.000 1.077 277 L CA 2.094 56.951 54.840 0.030 0.000 0.773 277 L CB -0.528 41.542 42.059 0.018 0.000 0.892 277 L HN 0.695 nan 8.230 nan 0.000 0.436 278 E N -0.275 119.952 120.200 0.044 0.000 2.051 278 E HA -0.178 4.168 4.350 -0.007 0.000 0.192 278 E C 2.315 178.955 176.600 0.066 0.000 0.991 278 E CA 1.657 58.087 56.400 0.050 0.000 0.799 278 E CB -0.258 29.464 29.700 0.037 0.000 0.748 278 E HN 0.470 nan 8.360 nan 0.000 0.449 279 R N 0.097 120.635 120.500 0.063 0.000 2.096 279 R HA -0.035 4.301 4.340 -0.007 0.000 0.235 279 R C 2.391 178.761 176.300 0.118 0.000 1.127 279 R CA 1.131 57.276 56.100 0.074 0.000 0.968 279 R CB -0.432 29.900 30.300 0.054 0.000 0.861 279 R HN 0.193 nan 8.270 nan 0.000 0.440 280 I N 0.858 121.498 120.570 0.115 0.000 2.163 280 I HA -0.333 3.833 4.170 -0.007 0.000 0.243 280 I C 2.480 178.766 176.117 0.283 0.000 1.085 280 I CA 1.445 62.836 61.300 0.151 0.000 1.347 280 I CB -0.213 37.807 38.000 0.035 0.000 1.044 280 I HN 0.121 nan 8.210 nan 0.000 0.408 281 K N 0.739 121.263 120.400 0.205 0.000 2.025 281 K HA -0.241 4.075 4.320 -0.007 0.000 0.207 281 K C 2.132 178.872 176.600 0.233 0.000 1.049 281 K CA 1.592 58.017 56.287 0.231 0.000 0.933 281 K CB -0.079 32.508 32.500 0.146 0.000 0.714 281 K HN 0.269 nan 8.250 nan 0.000 0.438 282 E N 0.516 120.811 120.200 0.160 0.000 2.038 282 E HA -0.250 4.096 4.350 -0.007 0.000 0.195 282 E C 1.439 178.111 176.600 0.119 0.000 1.000 282 E CA 1.629 58.096 56.400 0.113 0.000 0.803 282 E CB -0.035 29.709 29.700 0.073 0.000 0.750 282 E HN 0.275 nan 8.360 nan 0.000 0.448 283 N N -0.238 118.559 118.700 0.161 0.000 2.430 283 N HA -0.156 4.580 4.740 -0.007 0.000 0.186 283 N C 1.238 176.807 175.510 0.098 0.000 1.032 283 N CA 0.753 53.888 53.050 0.142 0.000 0.893 283 N CB -0.314 38.302 38.487 0.215 0.000 0.957 283 N HN 0.252 nan 8.380 nan 0.000 0.442 284 F N 1.450 121.390 119.950 -0.016 0.000 2.664 284 F HA 0.135 4.658 4.527 -0.006 0.000 0.296 284 F C 0.576 176.309 175.800 -0.112 0.000 1.125 284 F CA 0.173 58.074 58.000 -0.165 0.000 1.444 284 F CB 0.217 39.148 39.000 -0.114 0.000 1.114 284 F HN -0.146 nan 8.300 nan 0.000 0.576 285 Q N 2.216 121.990 119.800 -0.044 0.000 3.254 285 Q HA 0.170 4.506 4.340 -0.007 0.000 0.315 285 Q C 0.624 176.551 176.000 -0.121 0.000 1.405 285 Q CA 0.329 56.095 55.803 -0.062 0.000 0.966 285 Q CB -0.918 27.842 28.738 0.036 0.000 1.706 285 Q HN 0.698 nan 8.270 nan 0.000 0.525 286 I N -4.639 115.678 120.570 -0.421 0.000 3.817 286 I HA 0.294 4.460 4.170 -0.007 0.000 0.325 286 I C -0.266 175.433 176.117 -0.696 0.000 1.550 286 I CA -0.235 60.822 61.300 -0.406 0.000 1.100 286 I CB 0.109 37.772 38.000 -0.562 0.000 1.216 286 I HN -0.107 nan 8.210 nan 0.000 0.481 287 F N 1.527 121.369 119.950 -0.180 0.000 2.706 287 F HA 0.193 4.715 4.527 -0.007 0.000 0.313 287 F C 1.388 177.138 175.800 -0.082 0.000 1.096 287 F CA -0.436 57.444 58.000 -0.200 0.000 1.219 287 F CB 0.243 39.089 39.000 -0.256 0.000 1.051 287 F HN 0.186 nan 8.300 nan 0.000 0.568 288 D N 0.299 120.803 120.400 0.173 0.000 2.388 288 D HA 0.099 4.735 4.640 -0.007 0.000 0.221 288 D C 0.083 176.533 176.300 0.249 0.000 1.133 288 D CA 0.128 54.233 54.000 0.175 0.000 0.831 288 D CB -0.474 40.413 40.800 0.145 0.000 0.962 288 D HN 0.230 nan 8.370 nan 0.000 0.502 289 F N -0.806 119.092 119.950 -0.087 0.000 2.817 289 F HA 0.654 5.176 4.527 -0.007 0.000 0.317 289 F C -1.639 174.031 175.800 -0.217 0.000 1.168 289 F CA -1.259 56.647 58.000 -0.157 0.000 0.911 289 F CB 0.888 39.739 39.000 -0.248 0.000 1.337 289 F HN -0.113 nan 8.300 nan 0.000 0.464 290 S N 0.761 116.140 115.700 -0.534 0.000 2.607 290 S HA 0.826 5.292 4.470 -0.007 0.000 0.273 290 S C -1.746 172.579 174.600 -0.458 0.000 1.148 290 S CA -1.026 56.813 58.200 -0.602 0.000 0.833 290 S CB 1.762 64.796 63.200 -0.277 0.000 1.130 290 S HN 0.918 nan 8.310 nan 0.000 0.470 291 L N 2.346 123.379 121.223 -0.316 0.000 2.307 291 L HA 0.550 4.886 4.340 -0.007 0.000 0.282 291 L C 0.990 177.860 176.870 -0.000 0.000 1.051 291 L CA -0.705 54.078 54.840 -0.094 0.000 0.804 291 L CB 1.808 43.852 42.059 -0.025 0.000 1.197 291 L HN 1.007 nan 8.230 nan 0.000 0.431 292 T N -2.252 112.357 114.554 0.092 0.000 2.766 292 T HA 0.033 4.379 4.350 -0.007 0.000 0.295 292 T C 0.954 175.688 174.700 0.057 0.000 1.024 292 T CA -0.441 61.705 62.100 0.077 0.000 1.018 292 T CB 1.207 70.137 68.868 0.104 0.000 1.002 292 T HN 0.678 nan 8.240 nan 0.000 0.532 293 E N 0.273 120.497 120.200 0.040 0.000 2.085 293 E HA -0.223 4.122 4.350 -0.007 0.000 0.194 293 E C 2.014 178.642 176.600 0.047 0.000 0.994 293 E CA 2.049 58.469 56.400 0.034 0.000 0.801 293 E CB -0.358 29.355 29.700 0.022 0.000 0.743 293 E HN 0.880 nan 8.360 nan 0.000 0.453 294 E N 0.135 120.364 120.200 0.049 0.000 2.051 294 E HA -0.253 4.093 4.350 -0.007 0.000 0.192 294 E C 1.908 178.544 176.600 0.059 0.000 0.991 294 E CA 1.463 57.891 56.400 0.048 0.000 0.799 294 E CB -0.131 29.595 29.700 0.044 0.000 0.748 294 E HN 0.422 nan 8.360 nan 0.000 0.449 295 E N -0.237 120.011 120.200 0.080 0.000 2.153 295 E HA -0.186 4.160 4.350 -0.007 0.000 0.194 295 E C 2.143 178.800 176.600 0.095 0.000 0.988 295 E CA 1.067 57.523 56.400 0.093 0.000 0.811 295 E CB -0.023 29.762 29.700 0.141 0.000 0.746 295 E HN 0.342 nan 8.360 nan 0.000 0.466 296 M N 0.632 120.304 119.600 0.119 0.000 2.159 296 M HA -0.140 4.336 4.480 -0.007 0.000 0.263 296 M C 1.900 178.301 176.300 0.169 0.000 1.063 296 M CA 1.532 56.954 55.300 0.203 0.000 1.110 296 M CB -0.549 32.146 32.600 0.158 0.000 1.374 296 M HN -0.003 nan 8.290 nan 0.000 0.411 297 K N -0.160 120.297 120.400 0.095 0.000 2.148 297 K HA -0.124 4.192 4.320 -0.007 0.000 0.204 297 K C 1.536 178.154 176.600 0.030 0.000 1.050 297 K CA 0.881 57.206 56.287 0.063 0.000 0.942 297 K CB -0.049 32.476 32.500 0.042 0.000 0.724 297 K HN 0.324 nan 8.250 nan 0.000 0.446 298 D N 0.973 121.386 120.400 0.021 0.000 2.149 298 D HA -0.079 4.556 4.640 -0.007 0.000 0.201 298 D C 1.902 178.173 176.300 -0.049 0.000 0.972 298 D CA 0.999 54.998 54.000 -0.002 0.000 0.835 298 D CB 0.053 40.859 40.800 0.010 0.000 0.966 298 D HN 0.183 nan 8.370 nan 0.000 0.476 299 I N 0.832 121.339 120.570 -0.105 0.000 2.353 299 I HA -0.196 3.970 4.170 -0.007 0.000 0.248 299 I C 2.446 178.347 176.117 -0.361 0.000 1.119 299 I CA 0.771 61.889 61.300 -0.305 0.000 1.417 299 I CB -0.089 37.578 38.000 -0.555 0.000 1.078 299 I HN -0.082 nan 8.210 nan 0.000 0.421 300 E N 1.740 121.828 120.200 -0.186 0.000 2.153 300 E HA -0.199 4.147 4.350 -0.007 0.000 0.194 300 E C 2.066 178.648 176.600 -0.031 0.000 0.988 300 E CA 1.345 57.725 56.400 -0.032 0.000 0.811 300 E CB -0.041 29.737 29.700 0.129 0.000 0.746 300 E HN 0.433 nan 8.360 nan 0.000 0.466 301 A N 0.350 123.153 122.820 -0.028 0.000 2.216 301 A HA -0.013 4.303 4.320 -0.007 0.000 0.214 301 A C 1.835 179.414 177.584 -0.008 0.000 1.160 301 A CA 0.511 52.539 52.037 -0.015 0.000 0.725 301 A CB -0.430 18.565 19.000 -0.009 0.000 0.784 301 A HN 0.351 nan 8.150 nan 0.000 0.472 302 L N -0.467 120.753 121.223 -0.006 0.000 2.554 302 L HA 0.007 4.343 4.340 -0.007 0.000 0.226 302 L C 0.767 177.701 176.870 0.106 0.000 1.137 302 L CA -0.288 54.593 54.840 0.069 0.000 0.863 302 L CB -0.616 41.511 42.059 0.112 0.000 0.985 302 L HN 0.351 nan 8.230 nan 0.000 0.451 303 N N 1.573 120.298 118.700 0.041 0.000 2.414 303 N HA -0.096 4.640 4.740 -0.007 0.000 0.268 303 N C 0.686 176.190 175.510 -0.009 0.000 1.286 303 N CA 0.728 53.793 53.050 0.024 0.000 0.896 303 N CB 0.543 39.004 38.487 -0.044 0.000 1.093 303 N HN 0.117 nan 8.380 nan 0.000 0.480 304 K N 2.347 122.743 120.400 -0.007 0.000 2.354 304 K HA 0.152 4.468 4.320 -0.007 0.000 0.194 304 K C -0.212 176.386 176.600 -0.004 0.000 1.038 304 K CA -0.143 56.103 56.287 -0.068 0.000 1.052 304 K CB -0.001 32.377 32.500 -0.204 0.000 0.861 304 K HN 0.681 nan 8.250 nan 0.000 0.535 305 N N 0.876 119.618 118.700 0.070 0.000 2.735 305 N HA -0.152 4.584 4.740 -0.007 0.000 0.248 305 N C -1.531 174.162 175.510 0.305 0.000 1.083 305 N CA -0.052 53.107 53.050 0.180 0.000 0.703 305 N CB -0.554 37.957 38.487 0.040 0.000 1.005 305 N HN -0.100 nan 8.380 nan 0.000 0.550 306 V N 1.195 121.242 119.914 0.221 0.000 2.443 306 V HA 0.321 4.437 4.120 -0.007 0.000 0.293 306 V C 0.373 176.232 176.094 -0.392 0.000 1.021 306 V CA -0.637 61.604 62.300 -0.098 0.000 0.848 306 V CB 1.691 33.408 31.823 -0.177 0.000 0.998 306 V HN 0.148 nan 8.190 nan 0.000 0.424 307 R N 3.271 123.379 120.500 -0.655 0.000 2.490 307 R HA 0.386 4.722 4.340 -0.007 0.000 0.280 307 R C 0.262 176.353 176.300 -0.348 0.000 1.077 307 R CA -0.089 55.543 56.100 -0.779 0.000 1.065 307 R CB 0.866 30.668 30.300 -0.830 0.000 1.003 307 R HN 0.653 nan 8.270 nan 0.000 0.470 308 F N 0.506 120.414 119.950 -0.070 0.000 2.569 308 F HA 0.053 4.576 4.527 -0.007 0.000 0.295 308 F C 0.723 176.544 175.800 0.035 0.000 1.115 308 F CA 0.072 58.068 58.000 -0.008 0.000 1.450 308 F CB 0.784 39.791 39.000 0.012 0.000 1.107 308 F HN 0.138 nan 8.300 nan 0.000 0.563 309 V N 1.077 121.148 119.914 0.261 0.000 2.284 309 V HA 0.137 4.253 4.120 -0.007 0.000 0.274 309 V C 0.166 176.412 176.094 0.253 0.000 1.023 309 V CA -0.382 62.133 62.300 0.359 0.000 0.808 309 V CB 0.918 33.060 31.823 0.532 0.000 1.035 309 V HN 0.222 nan 8.190 nan 0.000 0.445 310 E N 3.911 124.264 120.200 0.254 0.000 2.307 310 E HA 0.244 4.590 4.350 -0.007 0.000 0.195 310 E C 0.524 177.400 176.600 0.459 0.000 0.975 310 E CA 0.042 56.622 56.400 0.300 0.000 0.878 310 E CB 0.345 30.160 29.700 0.192 0.000 0.845 310 E HN 0.608 nan 8.360 nan 0.000 0.488 311 L N 1.366 122.765 121.223 0.294 0.000 3.634 311 L HA -0.258 4.078 4.340 -0.007 0.000 0.423 311 L C 1.018 177.950 176.870 0.103 0.000 1.253 311 L CA -0.283 54.633 54.840 0.127 0.000 0.885 311 L CB -1.737 40.522 42.059 0.333 0.000 1.789 311 L HN 0.265 nan 8.230 nan 0.000 0.904 312 L N -0.247 121.005 121.223 0.049 0.000 2.127 312 L HA -0.229 4.107 4.340 -0.007 0.000 0.211 312 L C 2.698 179.495 176.870 -0.121 0.000 1.089 312 L CA 1.980 56.810 54.840 -0.016 0.000 0.757 312 L CB -0.389 41.680 42.059 0.017 0.000 0.899 312 L HN 0.693 nan 8.230 nan 0.000 0.434 313 M N -1.749 117.699 119.600 -0.253 0.000 2.435 313 M HA -0.202 4.274 4.480 -0.007 0.000 0.262 313 M C 0.899 177.034 176.300 -0.276 0.000 1.065 313 M CA 1.736 56.866 55.300 -0.283 0.000 1.076 313 M CB -0.776 31.561 32.600 -0.438 0.000 1.403 313 M HN 0.305 nan 8.290 nan 0.000 0.454 314 W N 2.500 123.726 121.300 -0.123 0.000 2.966 314 W HA 0.304 4.960 4.660 -0.007 0.000 0.406 314 W C 1.726 178.156 176.519 -0.148 0.000 1.027 314 W CA -0.425 56.870 57.345 -0.084 0.000 1.930 314 W CB -0.863 28.571 29.460 -0.045 0.000 1.144 314 W HN 0.479 nan 8.180 nan 0.000 0.626 315 R N 1.173 121.501 120.500 -0.287 0.000 2.293 315 R HA -0.122 4.214 4.340 -0.007 0.000 0.219 315 R C 0.928 177.102 176.300 -0.211 0.000 1.091 315 R CA 1.796 57.344 56.100 -0.920 0.000 1.004 315 R CB -0.660 29.223 30.300 -0.695 0.000 0.865 315 R HN 0.012 nan 8.270 nan 0.000 0.469 316 D N -0.295 120.150 120.400 0.074 0.000 2.349 316 D HA -0.111 4.525 4.640 -0.007 0.000 0.215 316 D C 0.159 176.622 176.300 0.272 0.000 1.016 316 D CA -0.018 54.099 54.000 0.195 0.000 0.870 316 D CB -0.453 40.476 40.800 0.215 0.000 0.917 316 D HN 0.243 nan 8.370 nan 0.000 0.524 317 H N 1.743 120.895 119.070 0.136 0.000 2.803 317 H HA 0.097 4.649 4.556 -0.007 0.000 0.330 317 H C -1.562 173.775 175.328 0.015 0.000 1.057 317 H CA -1.209 54.783 56.048 -0.092 0.000 1.458 317 H CB 1.814 31.309 29.762 -0.445 0.000 1.470 317 H HN -0.201 nan 8.280 nan 0.000 0.560 318 P HA -0.154 nan 4.420 nan 0.000 0.217 318 P C 0.508 177.905 177.300 0.161 0.000 1.148 318 P CA 1.284 64.416 63.100 0.054 0.000 0.834 318 P CB 0.413 32.070 31.700 -0.071 0.000 0.783 319 E N -2.112 118.285 120.200 0.328 0.000 2.437 319 E HA 0.052 4.397 4.350 -0.007 0.000 0.195 319 E C -0.191 176.351 176.600 -0.097 0.000 1.029 319 E CA -0.692 55.738 56.400 0.050 0.000 0.948 319 E CB -0.758 28.891 29.700 -0.085 0.000 1.082 319 E HN 0.340 nan 8.360 nan 0.000 0.456 320 Y N 3.562 123.797 120.300 -0.108 0.000 2.729 320 Y HA -0.018 4.528 4.550 -0.007 0.000 0.331 320 Y C -1.225 174.468 175.900 -0.346 0.000 1.208 320 Y CA -1.368 56.564 58.100 -0.281 0.000 1.521 320 Y CB 0.867 39.175 38.460 -0.254 0.000 1.233 320 Y HN -0.003 nan 8.280 nan 0.000 0.539 321 P HA -0.097 nan 4.420 nan 0.000 0.231 321 P C 0.322 177.335 177.300 -0.478 0.000 1.168 321 P CA 1.031 63.710 63.100 -0.702 0.000 0.779 321 P CB 0.128 31.404 31.700 -0.706 0.000 0.844 322 F N -0.961 118.473 119.950 -0.859 0.000 2.645 322 F HA 0.187 4.710 4.527 -0.007 0.000 0.300 322 F C 2.107 177.898 175.800 -0.015 0.000 1.115 322 F CA -0.539 57.230 58.000 -0.385 0.000 1.355 322 F CB -1.164 37.624 39.000 -0.353 0.000 1.026 322 F HN 0.018 nan 8.300 nan 0.000 0.536 323 H N -0.584 118.656 119.070 0.284 0.000 2.384 323 H HA 0.047 4.599 4.556 -0.007 0.000 0.300 323 H C 0.349 175.771 175.328 0.156 0.000 1.057 323 H CA 0.657 56.863 56.048 0.263 0.000 1.370 323 H CB -0.080 29.818 29.762 0.226 0.000 1.417 323 H HN 0.069 nan 8.280 nan 0.000 0.527 324 D N 0.977 121.510 120.400 0.222 0.000 2.382 324 D HA -0.060 4.576 4.640 -0.007 0.000 0.240 324 D C 1.523 177.904 176.300 0.134 0.000 1.146 324 D CA 0.092 54.160 54.000 0.112 0.000 0.897 324 D CB 1.096 41.894 40.800 -0.004 0.000 1.197 324 D HN 0.322 nan 8.370 nan 0.000 0.432 325 E N 0.759 121.033 120.200 0.123 0.000 2.130 325 E HA -0.214 4.132 4.350 -0.007 0.000 0.196 325 E C -0.226 176.549 176.600 0.292 0.000 0.998 325 E CA 1.354 57.871 56.400 0.195 0.000 0.806 325 E CB 0.163 29.998 29.700 0.225 0.000 0.738 325 E HN 0.578 nan 8.360 nan 0.000 0.459 326 Y N 0.000 120.312 120.300 0.019 0.000 2.660 326 Y HA 0.000 4.546 4.550 -0.007 0.000 0.201 326 Y CA 0.000 58.103 58.100 0.006 0.000 1.940 326 Y CB 0.000 38.443 38.460 -0.028 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758